methyl 4-{[(1H-imidazole-1-carbonyl)amino]methyl}benzoate

• ChemBase ID: 256200
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1(C(=O)NCc2ccc(C(=O)OC)cc2)cncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)n1cncc1
• InChI: InChI=1S/C13H13N3O3/c1-19-12(17)11-4-2-10(3-5-11)8-15-13(18)16-7-6-14-9-16/h2-7,9H,8H2,1H3,(H,15,18)
• InChIKey: XASWFUKGPHVQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(1H-imidazole-1-carbonyl)amino]methyl}benzoate
• IUPAC Traditional name: methyl 4-[(imidazole-1-carbonylamino)methyl]benzoate
• Synonyms: methyl 4-{[(1H-imidazol-1-ylcarbonyl)amino]methyl}benzoate

Database IDs

• MDL Number: MFCD10491610
• PubChem SID: 164312110
• PubChem CID: 17486393

CALCULATED PROPERTIES

• Acid pKa: 15.243861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79208773
• LogD (pH = 7.4): 0.7926582
• Log P: 0.79266554
• Molar Refractivity: 68.4944 cm^3
• Polarizability: 26.05563 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%