3-(5-methyl-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 36727
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(c(cnc1)C)CCC(=O)O
• Canonical SMILES: Cc1cncn1CCC(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-6-4-8-5-9(6)3-2-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
• InChIKey: KVNCSOIPFLNYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methylimidazol-1-yl)propanoic acid
• Synonyms: 3-(5-Methyl-1H-imidazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD11053154
• PubChem SID: 161000034
• PubChem CID: 25220398

CALCULATED PROPERTIES

• Acid pKa: 4.2144012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81638974
• LogD (pH = 7.4): -1.1605542
• Log P: -0.8395115
• Molar Refractivity: 39.8432 cm^3
• Polarizability: 14.997008 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false