3-(5-oxo-4,5-dihydro-1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 127801
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: O=C1NC=NC1CCC(=O)O
• Canonical SMILES: OC(=O)CCC1N=CNC1=O
• InChI: InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)
• InChIKey: HEXMLHKQVUFYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-oxo-4,5-dihydro-1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid
• Synonyms: Imidazol-4-one-5-propionic acid

Database IDs

• CAS Number: 17340-16-8
• PubChem SID: 162222119
• PubChem CID: 128
• Chemspider ID: 125
• MeSH Name: Imidazol-4-one-5-propionic+acid
• Wikipedia Title: Imidazol-4-one-5-propionic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.5071821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.68209
• LogD (pH = 7.4): -4.194745
• Log P: -1.9946775
• Molar Refractivity: 35.2203 cm^3
• Polarizability: 13.672906 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true