(4-phenyl-1H-imidazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 258677
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: n1c(c[nH]c1CN)c1ccccc1.Cl.Cl
• Canonical SMILES: NCc1[nH]cc(n1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C10H11N3.2ClH/c11-6-10-12-7-9(13-10)8-4-2-1-3-5-8;;/h1-5,7H,6,11H2,(H,12,13);2*1H
• InChIKey: GQNHRXOKZSPFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenyl-1H-imidazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (4-phenyl-1H-imidazol-2-yl)methanamine dihydrochloride
• Synonyms: (4-phenyl-1H-imidazol-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD08704477
• PubChem SID: 164314587
• PubChem CID: 43810796

CALCULATED PROPERTIES

• Acid pKa: 12.959134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3963279
• LogD (pH = 7.4): 0.29095772
• Log P: 1.0867864
• Molar Refractivity: 51.5774 cm^3
• Polarizability: 21.531887 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%