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

• ChemBase ID: 76985
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: n1c(C(C)N)[nH]c2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)C(N)C
• InChI: InChI=1S/C9H10ClN3/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9/h2-5H,11H2,1H3,(H,12,13)
• InChIKey: CJBPHHBATSLCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-chloro-1H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 1-(5-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-amine; 1-(5-Chloro-1H-benzimidazol-2-yl)ethylamine; 2-(1-Aminoethyl)-5-chloro-1H-benzimidazole

Database IDs

• MDL Number: MFCD09881842
• PubChem SID: 162041884
• PubChem CID: 24252558

CALCULATED PROPERTIES

• Acid pKa: 11.316722
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0031871
• LogD (pH = 7.4): 0.6352927
• Log P: 1.6312478
• Molar Refractivity: 52.0676 cm^3
• Polarizability: 21.71935 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.617

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%