2-(1H-imidazol-4-yl)-2-methylpropanoic acid

• ChemBase ID: 248953
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: C(c1nc[nH]c1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1nc[nH]c1)(C)C
• InChI: InChI=1S/C7H10N2O2/c1-7(2,6(10)11)5-3-8-4-9-5/h3-4H,1-2H3,(H,8,9)(H,10,11)
• InChIKey: LORNKCPCLAVENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(1H-imidazol-4-yl)-2-methylpropanoic acid
• Synonyms: 2-(1H-imidazol-4-yl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD20642079
• PubChem SID: 164304863
• PubChem CID: 10034820

CALCULATED PROPERTIES

• Acid pKa: 3.7523828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3212666
• LogD (pH = 7.4): -1.2377148
• Log P: -0.2827928
• Molar Refractivity: 39.0239 cm^3
• Polarizability: 15.068309 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%