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

• ChemBase ID: 30769
• Molecular Formular: C9H11Cl2N3
• Molecular Mass: 232.10974
• Monoisotopic Mass: 231.03300273
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN.Cl
• Canonical SMILES: NCCc1nc2c([nH]1)ccc(c2)Cl.Cl
• InChI: InChI=1S/C9H10ClN3.ClH/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11;/h1-2,5H,3-4,11H2,(H,12,13);1H
• InChIKey: QGHIEKGLHZSYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethanamine hydrochloride
• Synonyms: 2-(5-Chloro-1H-benzoimidazol-2-yl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD11506506
• PubChem SID: 160994076
• PubChem CID: 46736450

CALCULATED PROPERTIES

• 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
• Acid pKa: 12.339575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9212753

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false