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

• ChemBase ID: 249548
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: n1c([nH]c2c1cccc2)CCN.Cl
• Canonical SMILES: NCCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C9H11N3.ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6,10H2,(H,11,12);1H
• InChIKey: PRMJOSXHYYCNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)ethanamine hydrochloride
• Synonyms: 2-(1H-benzimidazol-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 88704-72-7
• MDL Number: MFCD00547415
• PubChem SID: 164305458
• PubChem CID: 43810443

CALCULATED PROPERTIES

• Acid pKa: 12.44103
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6202161
• LogD (pH = 7.4): -1.5100294
• Log P: 0.6954516
• Molar Refractivity: 47.4683 cm^3
• Polarizability: 19.825495 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 230°C
• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%
• Salt Data: HCl