(5-chloro-1H-1,3-benzodiazol-2-yl)methanamine

• ChemBase ID: 18019
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN
• Canonical SMILES: NCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C8H8ClN3/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4,10H2,(H,11,12)
• InChIKey: WVBPEUGZSSDGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1H-1,3-benzodiazol-2-yl)methanamine; (6-chloro-1H-1,3-benzodiazol-2-yl)methanamine
• IUPAC Traditional name: (5-chloro-1H-1,3-benzodiazol-2-yl)methanamine; (5-chloro-3H-1,3-benzodiazol-2-yl)methanamine
• Synonyms: C-(5-Chloro-1H-benzoimidazol-2-yl)-methylamine; 1-(5-chloro-1H-benzimidazol-2-yl)methanamine; 1-(6-chloro-1h-benzimidazol-2-yl)methanamine

Database IDs

• CAS Number: 273399-95-4
• MDL Number: MFCD07801113
• PubChem SID: 160981326
• PubChem CID: 6484117

CALCULATED PROPERTIES

• Acid pKa: 11.389484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4104122
• LogD (pH = 7.4): 0.27647868
• Log P: 1.0624835
• Molar Refractivity: 47.5737 cm^3
• Polarizability: 19.875652 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: 98%