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

• ChemBase ID: 285729
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(C(C(=O)O)C(C)C)cncc1
• Canonical SMILES: CC(C(n1cncc1)C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-6(2)7(8(11)12)10-4-3-9-5-10/h3-7H,1-2H3,(H,11,12)
• InChIKey: GXCYGUNYRIGUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08668217
• PubChem SID: 180671260
• PubChem CID: 19016781

CALCULATED PROPERTIES

• Acid pKa: 3.878916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18172905
• LogD (pH = 7.4): -0.5173592
• Log P: 0.21041471
• Molar Refractivity: 43.4836 cm^3
• Polarizability: 16.89685 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%