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

• ChemBase ID: 117090
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(c[nH]c1CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(n1)CN
• InChI: InChI=1S/C11H13N3O/c1-15-9-4-2-8(3-5-9)10-7-13-11(6-12)14-10/h2-5,7H,6,12H2,1H3,(H,13,14)
• InChIKey: PFCDYFHUYFDMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methoxyphenyl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: [4-(4-methoxyphenyl)-1H-imidazol-2-yl]methanamine
• Synonyms: {[4-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amine dihydrochloride; 1-[4-(4-METHOXYPHENYL)-1H-IMIDAZOL-2-YL]METHANAMINE

Database IDs

• PubChem SID: 162107145
• PubChem CID: 43649229

CALCULATED PROPERTIES

• Acid pKa: 13.058866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5542262
• LogD (pH = 7.4): 0.13304742
• Log P: 0.9291151
• Molar Refractivity: 58.0406 cm^3
• Polarizability: 23.999588 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.808

Product Information

• Purity: 95+%; 98%
• Salt Data: 2 HCl