1H-1,3-benzodiazol-5-ylmethanamine hydrochloride

• ChemBase ID: 24534
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: c1c(cc2c(c1)[nH]cn2)CN.Cl
• Canonical SMILES: NCc1ccc2c(c1)nc[nH]2.Cl
• InChI: InChI=1S/C8H9N3.ClH/c9-4-6-1-2-7-8(3-6)11-5-10-7;/h1-3,5H,4,9H2,(H,10,11);1H
• InChIKey: RKFITBVNDVXCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-5-ylmethanamine hydrochloride
• IUPAC Traditional name: 1H-1,3-benzodiazol-5-ylmethanamine hydrochloride
• Synonyms: 1H-Benzimidazol-5-ylmethylamine hydrochloride

Database IDs

• MDL Number: MFCD14707635
• PubChem SID: 160987841
• PubChem CID: 11593547

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%