5-benzoyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 156496
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: c1ccc(cc1)C(=O)c1ccc2c(c1)nc([nH]2)N
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)N)c1ccccc1
• InChI: InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)
• InChIKey: GPMHHSJZGVOEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-benzoyl-1H-1,3-benzodiazol-2-amine
• Synonyms: 2-Amino-5-benzoyl-1H-benzimidazole; Mebendazole-amine; 2-Amino-5(6)-benzoylbenzimidazole; (2-Amino-1H-benzimidazol-5-yl)phenylmethanone; G 1029; R 18986; (2-Amino-1H-benzimidazol-6-yl)phenylmethanone

Database IDs

• CAS Number: 52329-60-9
• MDL Number: MFCD01529678
• Beilstein Number: 3550536
• PubChem SID: 162250634
• PubChem CID: 40320

CALCULATED PROPERTIES

• Acid pKa: 12.011324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3079858
• LogD (pH = 7.4): 2.3554935
• Log P: 2.574181
• Molar Refractivity: 69.7177 cm^3
• Polarizability: 27.457123 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow to Yellow Solid
• Melting Point: 141-147°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

• Grade: VETRANAL™, analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C14H11N3O

DETAILS

Sigma Aldrich - 35403

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - A593760

The minor urinary metabolite of Mebendazole (M200500) in man. Mebendazole impurity.

REFERENCES

• Leban, J., et al.: Bioorg. Med. Chem. Lett., 17, 5858 (2007)