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

• ChemBase ID: 115039
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: C(C(=O)O)(Cn1cncc1)C
• Canonical SMILES: OC(=O)C(Cn1cncc1)C
• InChI: InChI=1S/C7H10N2O2/c1-6(7(10)11)4-9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11)
• InChIKey: JKEHSSYAQUWUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08361855
• PubChem SID: 162099725
• PubChem CID: 18801928

CALCULATED PROPERTIES

• Acid pKa: 4.1290803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48689142
• LogD (pH = 7.4): -1.1786865
• Log P: -0.45060334
• Molar Refractivity: 39.268 cm^3
• Polarizability: 15.070252 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0050

Product Information

• Purity: 95+%