3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 88883
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: O=C(CCc1c[nH]cn1)O
• Canonical SMILES: OC(=O)CCc1c[nH]cn1
• InChI: InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
• InChIKey: ZCKYOWGFRHAZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: 1H-imidazole-4-propanoic acid
• Synonyms: 4-(2-Carboxyethyl)-1H-imidazole; 3-(1H-Imidazol-4-yl)propanoic acid

Database IDs

• CAS Number: 1074-59-5
• MDL Number: MFCD00237415
• PubChem SID: 162075781
• PubChem CID: 70630

CALCULATED PROPERTIES

• Acid pKa: 4.025561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4768275
• LogD (pH = 7.4): -2.3144672
• Log P: -1.4375571
• Molar Refractivity: 34.4976 cm^3
• Polarizability: 13.246553 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant