ethyl 3-amino-4-(1H-imidazol-1-yl)benzoate

• ChemBase ID: 229743
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(c2c(cc(C(=O)OCC)cc2)N)cncc1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)n1cncc1
• InChI: InChI=1S/C12H13N3O2/c1-2-17-12(16)9-3-4-11(10(13)7-9)15-6-5-14-8-15/h3-8H,2,13H2,1H3
• InChIKey: VSJNPASXNPFKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(1H-imidazol-1-yl)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(imidazol-1-yl)benzoate
• Synonyms: 3-Amino-4-imidazol-1-yl-benzoic acid ethyl ester

Database IDs

• MDL Number: MFCD06660617
• PubChem SID: 164285653
• PubChem CID: 3864535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32976028
• LogD (pH = 7.4): 0.93080974
• Log P: 0.9678
• Molar Refractivity: 75.4807 cm^3
• Polarizability: 24.814453 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%