[3-(1H-imidazol-2-yl)phenyl]methanamine dihydrochloride

• ChemBase ID: 246405
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: c1(ncc[nH]1)c1cc(CN)ccc1.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)c1ncc[nH]1.Cl.Cl
• InChI: InChI=1S/C10H11N3.2ClH/c11-7-8-2-1-3-9(6-8)10-12-4-5-13-10;;/h1-6H,7,11H2,(H,12,13);2*1H
• InChIKey: GUQHZURIOOYJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-2-yl)phenyl]methanamine dihydrochloride
• IUPAC Traditional name: [3-(1H-imidazol-2-yl)phenyl]methanamine dihydrochloride
• Synonyms: [3-(1H-imidazol-2-yl)phenyl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD08668832
• PubChem SID: 164302315
• PubChem CID: 71757979

CALCULATED PROPERTIES

• Acid pKa: 12.661503
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5968592
• LogD (pH = 7.4): -0.963073
• Log P: 1.0053145
• Molar Refractivity: 62.5878 cm^3
• Polarizability: 20.80779 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%