methyl 3-(1H-imidazol-5-yl)propanoate

• ChemBase ID: 173645
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1ncc([nH]1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1cnc[nH]1
• InChI: InChI=1S/C7H10N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9)
• InChIKey: YFEPBWKUBQUBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-imidazol-5-yl)propanoate
• IUPAC Traditional name: methyl 3-(3H-imidazol-4-yl)propanoate
• Synonyms: 1H-Imidazole-5-propanoic acid, methyl ester; 1H-Imidazole-4-propanoic acid, methyl ester (9CI); Imidazole-4(or 5)-propionic acid, methyl ester (7CI); Imidazole-4-propionic acid, methyl ester (8CI); 3-(1H-Imidazol-4-yl)propionic acid methyl ester; Methyl 4-imidazolepropionate; Methyl imidazolepropionate; Methyl 3-(Imidazol-4-yl) Propionate

Database IDs

• CAS Number: 31434-93-2
• PubChem SID: 164229555
• PubChem CID: 565491

CALCULATED PROPERTIES

• Acid pKa: 12.9563465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.68184066
• LogD (pH = 7.4): -0.21726643
• Log P: -0.15291953
• Molar Refractivity: 39.722 cm^3
• Polarizability: 15.310801 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White hygroscopic solid
• Melting Point: 42-45°C

Safety Information

• Storage Condition: Refrigerator