1H-1,3-benzodiazol-6-ylmethanamine

• ChemBase ID: 279116
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: n1c[nH]c2c1ccc(c2)CN
• Canonical SMILES: NCc1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C8H9N3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,4,9H2,(H,10,11)
• InChIKey: WHYXSYWCALWOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-6-ylmethanamine; (1H-1,3-benzodiazol-5-yl)methanamine; 1H-1,3-benzodiazol-5-ylmethanamine
• IUPAC Traditional name: 3H-1,3-benzodiazol-5-ylmethanamine; 1H-1,3-benzodiazol-5-ylmethanamine
• Synonyms: 1H-1,3-benzodiazol-6-ylmethanamine; 1H-BENZIMIDAZOLE-5-METHANAMINE; (1H-benzimidazol-5-ylmethyl)amine

Database IDs

• CAS Number: 164648-60-6
• MDL Number: MFCD09754158; MFCD10698556
• PubChem SID: 164335026
• PubChem CID: 11593548

CALCULATED PROPERTIES

• Acid pKa: 12.219399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8524044
• LogD (pH = 7.4): -1.4837009
• Log P: 0.38527244
• Molar Refractivity: 43.4419 cm^3
• Polarizability: 18.05852 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.517

Product Information

• Purity: 95%; 98%