2-(1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 24830
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(cncc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cncc1)C
• InChI: InChI=1S/C6H8N2O2/c1-5(6(9)10)8-3-2-7-4-8/h2-5H,1H3,(H,9,10)
• InChIKey: SFWQHFXRVMKCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(imidazol-1-yl)propanoic acid
• Synonyms: 2-(1H-Imidazol-1-yl)propanoic acid

Database IDs

• CAS Number: 753489-91-7; 90269-13-9
• MDL Number: MFCD03161186
• PubChem SID: 160988137
• PubChem CID: 16788764

CALCULATED PROPERTIES

• Acid pKa: 3.6208825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.710526
• LogD (pH = 7.4): -1.4036552
• Log P: -0.68748736
• Molar Refractivity: 34.488 cm^3
• Polarizability: 13.246167 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false