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

• ChemBase ID: 246070
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: c1(nc[nH]c1)C(c1ccccc1)N.Cl.Cl
• Canonical SMILES: NC(c1c[nH]cn1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C10H11N3.2ClH/c11-10(9-6-12-7-13-9)8-4-2-1-3-5-8;;/h1-7,10H,11H2,(H,12,13);2*1H
• InChIKey: QFBAGVKDEKNXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144213
• PubChem SID: 164301980
• PubChem CID: 71757873

CALCULATED PROPERTIES

• Acid pKa: 12.801609
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4504579
• LogD (pH = 7.4): 0.18138333
• Log P: 0.9984455
• Molar Refractivity: 51.3219 cm^3
• Polarizability: 20.110447 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.271

Product Information

• Purity: 95%