methyl 4-(4-amino-1H-imidazol-1-yl)benzoate

• ChemBase ID: 813890
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(C(=O)OC)ccc(cc1)n1cnc(c1)N
• Canonical SMILES: COC(=O)c1ccc(cc1)n1cnc(c1)N
• InChI: InChI=1S/C11H11N3O2/c1-16-11(15)8-2-4-9(5-3-8)14-6-10(12)13-7-14/h2-7H,12H2,1H3
• InChIKey: MCDATOTZTTXGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-amino-1H-imidazol-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-aminoimidazol-1-yl)benzoate
• Synonyms: methyl 4-(4-amino-1H-imidazol-1-yl)benzoate

Database IDs

• CAS Number: 865774-33-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74454343
• LogD (pH = 7.4): 1.463307
• Log P: 1.5054189
• Molar Refractivity: 71.0456 cm^3
• Polarizability: 22.976995 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%