1H-1,3-benzodiazol-7-amine

• ChemBase ID: 70880
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1nc2c([nH]1)c(ccc2)N
• Canonical SMILES: Nc1cccc2c1[nH]cn2
• InChI: InChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)
• InChIKey: NZJKEQFPRPAEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-7-amine; 1H-1,3-benzodiazol-4-amine
• IUPAC Traditional name: 3H-1,3-benzodiazol-4-amine; 1H-1,3-benzodiazol-4-amine
• Synonyms: 3H-Benzo[d]imidazol-4-amine; 1H-1,3-benzodiazol-4-amine; 1h-benzimidazol-4-amine; 1H-Benzimidazol-4-amine; 4-Amino-1H-benzimidazole

Database IDs

• CAS Number: 4331-29-7
• MDL Number: MFCD01658254; MFCD09054675
• PubChem SID: 162036588
• PubChem CID: 20329

CALCULATED PROPERTIES

• Acid pKa: 13.704179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26694486
• LogD (pH = 7.4): 0.38896525
• Log P: 0.43057805
• Molar Refractivity: 39.6689 cm^3
• Polarizability: 15.807524 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.013

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%