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

• ChemBase ID: 19191
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)O)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-6(2)8-10-4-5-11(8)7(3)9(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: QMNCDROLDBBKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)propanoic acid
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)propanoic acid; 2-(2-Isopropyl-imidazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD08687957
• PubChem SID: 160982498
• PubChem CID: 17999103

CALCULATED PROPERTIES

• Acid pKa: 4.0171413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19517297
• LogD (pH = 7.4): -0.2821417
• Log P: 0.16617921
• Molar Refractivity: 48.1301 cm^3
• Polarizability: 18.65221 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