[4-(4-chlorophenyl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 803417
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: C(N)c1[nH]cc(n1)c1ccc(cc1)Cl
• Canonical SMILES: NCc1[nH]cc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClN3/c11-8-3-1-7(2-4-8)9-6-13-10(5-12)14-9/h1-4,6H,5,12H2,(H,13,14)
• InChIKey: RDOJFKMPPSAZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-chlorophenyl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: [4-(4-chlorophenyl)-1H-imidazol-2-yl]methanamine
• Synonyms: 1-[4-(4-CHLOROPHENYL)-1H-IMIDAZOL-2-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 12.955119
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79228747
• LogD (pH = 7.4): 0.8949977
• Log P: 1.6908311
• Molar Refractivity: 56.3822 cm^3
• Polarizability: 23.328657 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%