Table 1.
Chemical ID, test chemical, CAS No. source or supplier of test chemical, purity, and test site
| Chemical ID | Test chemical | CAS No. | Source or supplier of test chemical | Purity (%) | Test site |
|---|---|---|---|---|---|
| 1 | 1-Iodo-4-nitrobenzene | 636–98-6 | Maruzen Chemicals | 99.9 | CERI |
| 2 | 2-Nitro-5-(1-piperazinyl)benzaldehyde HCl | 13236300a | Otsuka Pharmaceutical | 100 | JISHA |
| 3 | Methyl 2-methyl-3-nitrobenzoate | 59382–59-1 | Otsuka Pharmaceutical | 99.57 | JISHA |
| 4 | 2-Nitro-5-(1-piperazinyl)benzaldehyde dimethyl acetal | 101291629a | Otsuka Pharmaceutical | 99.8 | JISHA |
| 5 | 5-Chloro-2-nitrobenzaldehyde dimethyl acetal | 13796–06-0 | Otsuka Pharmaceutical | 99.97 | JISHA |
| 6 | 2-Nitro-5-(1-piperazinyl)cinnamic acid | NR | Otsuka Pharmaceutical | 99.8 | JISHA |
| 7 | 2-Fluoro-4-nitrophenol | 403–19-0 | Tokyo Chemical Industry | 99.6 | BoZo Research Center |
| 8 | 3-Hydroxy-4-nitrobenzoic acid | 619–14-7 | Eisai | 99.6 | UBE |
| 9 | Pranidipine; Methyl (2E)-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | 99522–79-9 | Otsuka Pharmaceutical | 99.97 | Otsuka Pharmaceutical |
| 10 | 4-Amino-2-fluorophenol | 399–96-2 | Tokyo Chemical Industry | 99.4 | BoZo Research Center |
| 11 | Methyl 3-amino-2-methyl benzoate | 18583–89-6 | Otsuka Pharmaceutical | 94.43 | JISHA |
| 12 | Sodium 3-[2-amino-5-(1-piperazinyl)phenyl]propionate | 101328646a | Otsuka Pharmaceutical | 99.5 | JISHA |
| 13 | Methyl 4-amino-2-methoxybenzoate | 27492–84-8 | Tokyo Chemical Industry | 98.9 | BoZo Research Center |
| 14 | Methyl 3-amino-4,6-dibromo-2-methylbenzoate | 119916–05-1 | Otsuka Pharmaceutical | 98.74 | JISHA |
| 15 | 4-(2-Methoxy-phenyl)-thiazol-2-ylamine | 93209–95-1 | Shionogi | 99.99 | CMIC Pharma Science |
| 16 | 4-Hexyl-1,3-thiazol-2-amine | 90770–58-4 | Shionogi | 99.72 | CMIC Pharma Science |
| 17 | 2-Amino-4-hydroxythiazole | 7146–26-1 | Oakwood Products | 98 | LSI Medience |
| 18 | Thiazole-2,4-diamine | 67355–26-4 | Oxchem | 98 | LSI Medience |
| 19 | 6-(2,3-Epoxypropoxy)-2(1H)-quinolinone | 143343–78-6 | Otsuka Pharmaceutical | 94.44 | JISHA |
| 20 | 6-(4-(3,4-Dimethoxybenzoyl)-2,3-dihydroxypiperazin-1-yl)-3,4-dihydriquinolin-2(1H)-one | NR | Otsuka Pharmaceutical | 98.12 | Otsuka Pharmaceutical |
| 21 | 8-Hydroxy-2(1H)-quinolinone | 15450–76-7 | Otsuka Pharmaceutical | 99.55 | JISHA |
| 22 | 3,4-Dimethoxy-N-{2-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)amino]ethyl}benzamide | NR | Otsuka Pharmaceutical | 99.96 | Otsuka Pharmaceutical |
| 23 | 6-(3-Oxopiperazin-1-yl)-3,4-dihydroquinolin-2(1H)-one | NR | Otsuka Pharmaceutical | 99.56 | Otsuka Pharmaceutical |
| 24 | 3,4-Dihydro-5-(1-piperazinyl)-2-(1H) quinolinone | 87154–95-8 | Otsuka Pharmaceutical | > 99.9 | JISHA |
| 25 | 6-(4-(4-Hydroxy-3-methoxybenxoyl)piperazin-1-yl)-3,4-dihydroquinolin-2(1H)-one | NR | Otsuka Pharmaceutical | 99.87 | Otsuka Pharmaceutical |
| 26 | 6-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-2(1H)-quinolinone | 73963–62-9 | Otsuka Pharmaceutical | 100 | Otsuka Pharmaceutical |
| 27 | trans-3,4-Dihydro-6-[4-[1-(4-hydroxycyclohexyl)-1H-tetrazol-5-yl]butoxy]-2(1H)-quinolinone | 87153–04-6 | Otsuka Pharmaceutical | 99.93 | Otsuka Pharmaceutical |
| 28 | Grepafloxacin; (RS)-1-Cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid | 119914–60-2 | Otsuka Pharmaceutical | 99.66 | JISHA |
| 29 | Grepafloxacin HCl; (RS)-1-Cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid monohydrochloride | 161967–81–3 | Otsuka Pharmaceutical | 99.59 | Otsuka Pharmaceutical |
| 30 | Ethyl 1-cyclopropyl-7-brorno-6-fluoro-1,4-dihydro-5-methyl-4-oxo-3-quinolinecarboxylate | 119916–33-5 | Otsuka Pharmaceutical | 99.88 | JISHA |
| 31 | 2,4-Bis(trimethylsiloxy)-5-fluoropyrimidine | 17242–85-2 | Otsuka Pharmaceutical | 99.3 | JISHA |
| 32 | 1,3-Dimethyl-2,4-pyrimidinedione | 874–14-6 | Otsuka Pharmaceutical | 99.6 | JISHA |
| 33 | 1-(Ethoxymethyl)-5-fluoro-pyrimidine-2,4-dione | 57610–22-7 | Otsuka Pharmaceutical | 99.7 | JISHA |
| 34 | 3-(1-Ethoxymethyl-5-fluoro-1,2,3,4-tetrahydro-2,4-dioxopyrimidin-3-yl)carbonylbenzoic acid | 129971–17-1 | Otsuka Pharmaceutical | 99 | JISHA |
| 35 | 3-(3-Benzyloxycarbonylbenzoyl)-1-ethoxymethyl-5-fluoro-2,4-pyrimidinedione | NR | Otsuka Pharmaceutical | 99.8 | JISHA |
| 36 | 1-Hydroxybenzotriazole hydrate | 123333–53-9 | Otsuka Chemical | 99 | BML |
| 37 | 3H-[1,2,3]Triazolo[4,5-b]pyridin-3-ol | 39968–33-7 | Tokyo Chemical Industry | 99 | BML |
| 38 | 1-[Bis (dimethylamino)methylene]-1H-1,2,3-triazolo[4,5-b]pyridinium 3-oxid hexafluorophosphate | 148893–10-1 | Sigma-Aldrich | 99 | BML |
| 39 | Methylcarbamoyl-phenyloxadiazole | 1374817–07-8 | Shionogi | 98.77 | CERI |
| 40 | 4-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride n-hydrate | 3945-69-5 | Tokuyama | 84.8 | BML |
| 41 | N-Phenylbis(trifluoromethanesulfonimide) | 37595–74-7 | Tokyo Chemical Industry | 99.9 | SNBL |
| 42 | 1,1,1-Trifluoro-N-phenylmethanesulfonamide | 456–64-4 | Tokyo Chemical Industry | 99.9 | SNBL |
| 43 | Perfluoro-1-butanesulfonyl fluoride | 375–72-4 | Funakoshi | > 90 | BML |
| 44 | Diisopropyl sulfate | 2973-10-6 | Tokyo Chemical Industry | 97 | BML |
| 45 | Methyl p-toluenesulfonate | 80–48-8 | Kanto Chemical | 98 | BML |
| 46 | Ethyl trifluoromethanesulfonate | 425–75-2 | Tokyo Chemical Industry | 99.8 | SNBL |
| 47 | 2-Nitrobenzenesulfonyl chloride | 1694-92-4 | Mitsubishi Tanabe Pharma | 100.1 | Koei Techno |
| 48 | p-Toluenesulfonyl chloride | 98–59-9 | Tokyo Chemical Industry | 99 | BML |
| 49 | 4,6-Dibromo-3-fluoro-2-methylbenzoyl chloride | 11916–28-8 | Otsuka Pharmaceutical | 99.18 | JISHA |
| 50 | Benzyl 3-chloroformylbenzoate | 67852–96-4 | Otsuka Pharmaceutical | 99.3 | JISHA |
| 51 | 3-(1-Ethoxymethyl-5-fluoro-1,2,3,4-tetrahydro-2,4-dioxopyrimidin-3-yl)carbonylbenzoyl chloride | 1380098–51-0 | Otsuka Pharmaceutical | 91.1 | JISHA |
| 52 | 6-(3-Chloro-2-hydroxypropoxy)-2(1H)-quinolinone | 128669–85-8 | Otsuka Pharmaceutical | 95.18 | JISHA |
| 53 | Chloroacetonitrile | 107–14-2 | Tokyo Chemical Industry | 99.9 | LSI Medience |
| 54 | 1-Bromohexane | 111–25-1 | Tokyo Chemical Industry | 99.8 | BSRC |
| 55 | 2-Chloro-N-methoxy-N-methylacetamide | 67442–07-3 | Tokyo Chemical Industry | 99.9 | CMIC Pharma Science |
| 56 | Ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate HCl | 1123197–78-3 | Eisai | 97.8 | UBE |
| 57 | Liothyronine sodium | 55–06-1 | Acros Organics | 95 | Taisho |
| 58 | (4-Bromo-3,5-dimethoxyphenyl)methanol | 61367–62-2 | Eisai | 100 | UBE |
| 59 | Ethyl (4,6-dibromo-3-fluoro-2-methylbenzoyl)acetate | 119916–30-2 | Otsuka Pharmaceutical | 98.88 | JISHA |
| 60 | Catena-m-[2-ethoxycarbonyl-3-(4,6-dibromo-3-fluoro-2-methylphenyl)-3-oxidoacrylato(2-)-O,O′,O″,O″′]magnesium (II) | NR | Otsuka Pharmaceutical | 87.2 | JISHA |
| 61 | Methyl 4,6-dibromo-3-fluoro-2-methylbenzoate | 119916–08-4 | Otsuka Pharmaceutical | 99.72 | JISHA |
| 62 | 4,6-Dibromo-3-fluoro-2-methylbenzoic acid | 11916–27-7 | Otsuka Pharmaceutical | 98.79 | JISHA |
| 63 | Sodium 4,6-dibromo-3-fluoro-2-methylbenzoate | NR | Otsuka Pharmaceutical | 91.79 | JISHA |
| 64 | Ethyl 2-(4,6-dibromo-3-fluoro-2-methyl benzoyl)-3-cyclopropylaminopropenoate | NR | Otsuka Pharmaceutical | 99.95 | JISHA |
| 65 | Ethyl 2-(4,6-dibromo-3-fluoro-2-methylbenzoyl)-3-ethoxypropenoate | NR | Otsuka Pharmaceutical | 100 | JISHA |
| 66 | Cinnamyl 3-aminocrotonate | 113898–97-8 | Otsuka Pharmaceutical | 98.4 | JISHA |
| 67 | Cinnamyl acetoacetate | 57582–46-4 | Otsuka Pharmaceutical | 99.4 | JISHA |
| 68 | Benzyl hydrogen isophthalate | 113266–88-9 | Otsuka Pharmaceutical | 100 | JISHA |
| 69 | Sodium benzyl isophthalate | NR | Otsuka Pharmaceutical | 95.1 | JISHA |
| 70 | Dibenzyl isophthalate | 16034–14-3 | Otsuka Pharmaceutical | 99 | JISHA |
| 71 | Diethyl phosphoryl chloride | 814–49-3 | Tokyo Chemical Industry | 99 | BML |
| 72 | Bis(diphenylphosphino)ferrocene | 12150–46-8 | Hokko Chemical | 99.4 | BML |
| 73 | Phosphorus (III) bromide | 7789–60-8 | Tokyo Chemical Industry | 98 | BML |
| 74 | Triethyl phosphonoacetate | 867–13-0 | Tokyo Chemical Industry | 98.4 | BML |
| 75 | Dicyclohexyl(2′,6′-dimethoxybiphenyl-2-yl)phosphine | 657408–07-6 | Johnson Matthey | 100 | BML |
| 76 | 2-Dicyclohexylphosphino-2′,4′,6′-triisopropylbiphenyl (XPhos) | 564483–18-7 | Mitsubishi Tanabe Pharma | 99.87 | Koei Techno |
| 77 | Zinc cyanide | 557–21-1 | Alfa Aesar | 98.9 | BSRC |
| 78 | 3-Cyano-2,6-dihydroxypyidine monosodium salt | 91467–46-8 | Otsuka Pharmaceutical | 98.3 | JISHA |
| 79 | 3-Cyano-2,6-dihydroxypyridine | 35441–10-2 | Otsuka Pharmaceutical | 99.8 | JISHA |
| 80 | 6-Benzoyloxy-3-cyano-2-hydroxypyridine | 103941–70-4 | Otsuka Pharmaceutical | 100 | JISHA |
| 81 | Ethyl oxoacetate | 924–44-7 | Weylchem | 99.7 | FDSC |
| 82 | 2-Fluoro-3-hydroxy-5-methoxybenzaldehyde | 883576–31-6 | Eisai | 99.3 | UBE |
| 83 | 4-Bromobenzaldehyde | 1122-91-4 | Tokyo Chemical Industry | 99.9 | FDSC |
| 84 | 4-Pentyn-1-ol | 5390-04-5 | Avra Synthesis | 97.85 | LSI Medience |
| 85 | (tert-Butoxycarbonyl)hydrazide | 870–46-2 | Shanghai Unibest Biopharma | 84.8 | BML |
| 86 | 4,6-Dibromo-3-methoxycarbonyl-2-methylbenzenediazonium tetrafluoroborate | NR | Otsuka Pharmaceutical | 93.2 | JISHA |
| 87 | 9-Fluorenylmethyl alcohol | 24324–17-2 | Tokyo Chemical Industry | 99.9 | BSRC |
| 88 | N-(3-Dimethylaminopropyl)-N′-ethylcarbodiimide HCl | 25952–53-8 | Toyobo | 99 | BML |
| 89 | Benzamidoxime | 613–92-3 | Shionogi | > 98 | Koei Techno |
| 90 | Carbethoxymethyl-dimethylsulfonium bromide | 5187-82-6 | Apollo Scientific | 96.5b | FDSC |
| 91 | 3,4-Dihydro-2H-pyran | 110–87-2 | Tokyo Chemical Industry | 99 | BML |
| 92 | (2S)-2-[(tert-Butoxycarbonyl)amino]hexanedioic acid dimethyl ester | 615258–01-0 | Eisai | 96.9 | UBE |
| 93 | tert-Butyl 2-acryloylhydrazine-1-carboxylate | 28689–14-7 | Eisai | 99.9 | UBE |
| 94 | [4-(Hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid | 332394–37-3 | Eisai | 99.9 | UBE |
| 95 | Triethylsilane | 617–86-7 | Tokyo Chemical Industry | > 98 | BML |
| 96 | 1,3-Butanediol | 107–88-0 | Daicel | 99.8 | Nihon Bioresearch |
| 97 | Ammonium acetate | 631–61-8 | Wako Pure Chemical Industries | 100 | CERI |
| 98 | p-Toluenesulfinic acid sodium salt | 7257-26-3 | Tokyo Chemical Industry | 99.7 | BML |
| 99 | 2,2,6,6-Tetramethylpiperidine 1-oxyl (free radical) | 2564-83-2 | Tokyo Chemical Industry | 99.7 | SNBL |
BSRC Biosafety Research Center, Foods, Drug and Pesticides, CERI Chemicals Evaluation and Research Institute, FDSC Hatano Research Institute, Food and Drug Safety Center, JISHA Japan Industrial Safety and Health Association, SNBL Shin Nippon Biomedical Laboratories, UBE UBE Scientific Analysis Laboratory, NR not registered
aPubChem Compound ID
bpurified after purchase