1-benzyl-1H-imidazol-2-amine hydrochloride

• ChemBase ID: 260849
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: c1(n(ccn1)Cc1ccccc1)N.Cl
• Canonical SMILES: Nc1nccn1Cc1ccccc1.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-10-12-6-7-13(10)8-9-4-2-1-3-5-9;/h1-7H,8H2,(H2,11,12);1H
• InChIKey: OHJFVPPJIGWOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-imidazol-2-amine hydrochloride
• IUPAC Traditional name: 1-benzylimidazol-2-amine hydrochloride
• Synonyms: 1-benzyl-1H-imidazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD12197247
• PubChem SID: 164316759
• PubChem CID: 45791638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5852369
• LogD (pH = 7.4): 0.6660285
• Log P: 1.658249
• Molar Refractivity: 52.6958 cm^3
• Polarizability: 19.63852 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%