1H-1,3-benzodiazol-2-ylmethanamine

• ChemBase ID: 24542
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: n1c([nH]c2c1cccc2)CN
• Canonical SMILES: NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)
• InChIKey: UCOSRTUSVXHIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-ylmethanamine; (1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: 1H-1,3-benzodiazol-2-ylmethanamine
• Synonyms: (1H-benzimidazol-2-ylmethyl)amine dihydrochloride; 1H-Benzimidazol-2-ylmethylamine; (1H-Benzimidazol-2-yl)methylamine; 2-(Aminomethyl)-1H-benzimidazole; (1H-Benzimidazol-2-ylmethyl)amine; C-(1H-Benzoimidazol-2-yl)-methylamine

Database IDs

• CAS Number: 5805-57-2; 5993-91-9
• MDL Number: MFCD00464052
• PubChem SID: 160987849
• PubChem CID: 145820

CALCULATED PROPERTIES

• Acid pKa: 11.490682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.014676
• LogD (pH = 7.4): -0.32757008
• Log P: 0.45843887
• Molar Refractivity: 42.7689 cm^3
• Polarizability: 18.061104 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.57

Safety Information

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

Product Information

• Purity: 95+%; 96%
• Salt Data: 2 HCl