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

• ChemBase ID: 250047
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1cn(c2c1cccc2)N
• Canonical SMILES: Nn1cnc2c1cccc2
• InChI: InChI=1S/C7H7N3/c8-10-5-9-6-3-1-2-4-7(6)10/h1-5H,8H2
• InChIKey: HXYXDTAROKJMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-1-amine
• IUPAC Traditional name: 1,3-benzodiazol-1-amine
• Synonyms: 1H-benzimidazol-1-amine

Database IDs

• CAS Number: 6299-92-9
• MDL Number: MFCD00955970
• PubChem SID: 164305957
• PubChem CID: 239699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23089987
• LogD (pH = 7.4): 0.29303518
• Log P: 0.293905
• Molar Refractivity: 40.8633 cm^3
• Polarizability: 15.79976 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.425

Product Information

• Purity: 95%