2-methyl-3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid

• ChemBase ID: 115043
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(c(ncc1)C(C)C)CC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Cn1ccnc1C(C)C
• InChI: InChI=1S/C10H16N2O2/c1-7(2)9-11-4-5-12(9)6-8(3)10(13)14/h4-5,7-8H,6H2,1-3H3,(H,13,14)
• InChIKey: CMSXRUUCDQIERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-(2-isopropylimidazol-1-yl)-2-methylpropanoic acid
• Synonyms: 3-(2-isopropyl-1H-imidazol-1-yl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD12132732
• PubChem SID: 162101119
• PubChem CID: 43538209

CALCULATED PROPERTIES

• Acid pKa: 4.455457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43015838
• LogD (pH = 7.4): -0.0522479
• Log P: 0.3934855
• Molar Refractivity: 52.9101 cm^3
• Polarizability: 20.48562 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.172

Product Information

• Purity: 95+%