3-(1H-imidazol-2-yl)propanoic acid

• ChemBase ID: 800322
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: C(=O)(CCc1[nH]ccn1)O
• Canonical SMILES: OC(=O)CCc1ncc[nH]1
• InChI: InChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
• InChIKey: LOESLMDNPQYFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)propanoic acid
• Synonyms: 3-(1H-Imidazol-2-yl)-propionic acid

Database IDs

• CAS Number: 178388-79-9

CALCULATED PROPERTIES

• Acid pKa: 4.0319743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5020809
• LogD (pH = 7.4): -2.3507693
• Log P: -1.4620445
• Molar Refractivity: 34.3468 cm^3
• Polarizability: 13.246965 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%