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

• ChemBase ID: 70934
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H11N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2,(H,11,12)
• InChIKey: GJEPMYMUORZPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(1H-Benzoimidazol-2-yl)ethylamine; 2-(1H-BENZOIMIDAZOL-2-YL)-ETHYLAMINE; 2-(1H-benzimidazol-2-yl)ethanamine; 2-(1H-Benzimidazol-2-yl)ethanamine dihydrochloride

Database IDs

• CAS Number: 29518-68-1
• MDL Number: MFCD00462745
• PubChem SID: 162036642
• PubChem CID: 415158

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
• Partition Coefficient: 0.666
• Hydrophobicity(logP): 0.626

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: 2 HCl