methyl 5-amino-1-benzyl-1H-imidazole-4-carboxylate

• ChemBase ID: 269457
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(c(n(cn1)Cc1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ncn(c1N)Cc1ccccc1
• InChI: InChI=1S/C12H13N3O2/c1-17-12(16)10-11(13)15(8-14-10)7-9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3
• InChIKey: TZURRKPJPAPVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1-benzyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-1-benzylimidazole-4-carboxylate
• Synonyms: methyl 5-amino-1-benzyl-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD16990639
• PubChem SID: 164325367
• PubChem CID: 343222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6453236
• LogD (pH = 7.4): 1.8978554
• Log P: 1.9026173
• Molar Refractivity: 64.1291 cm^3
• Polarizability: 24.080265 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%