[4-(1H-imidazol-1-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 273778
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: n1(cncc1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)n1cncc1.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13;/h1-6,8H,7,11H2;1H
• InChIKey: YUVDXSXHWIREGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-imidazol-1-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(imidazol-1-yl)phenyl]methanamine hydrochloride
• Synonyms: [4-(1H-imidazol-1-yl)phenyl]methanamine hydrochloride; (4-(1H-Imidazol-1-yl)phenyl)methanamine hydrochloride

Database IDs

• CAS Number: 886457-65-4
• MDL Number: MFCD15142917
• PubChem SID: 164329688
• PubChem CID: 54592925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6113524
• LogD (pH = 7.4): -1.8266928
• Log P: 0.3781
• Molar Refractivity: 62.4798 cm^3
• Polarizability: 20.815208 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%; 95+%