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

• ChemBase ID: 24760
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN
• Canonical SMILES: NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C9H10ClN3/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)
• InChIKey: WKDCEGOIWKEIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-amine; 2-(6-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethanamine; 2-(5-chloro-3H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(5-Chloro-1H-benzimidazol-2-yl)ethanamine; 2-(6-Chloro-1H-benzimidazol-2-yl)ethanamine; 2-(5-CHLORO-1H-BENZOIMIDAZOL-2-YL)-ETHYLAMINE

Database IDs

• CAS Number: 135875-16-0
• MDL Number: MFCD02255631; MFCD08691444
• PubChem SID: 160988067
• PubChem CID: 597261

CALCULATED PROPERTIES

• Acid pKa: 12.339575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9212753
• LogD (pH = 7.4): -0.90385354
• Log P: 1.2994963
• Molar Refractivity: 52.2731 cm^3
• Polarizability: 21.64027 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%