4-[2-(propan-2-yl)-1H-imidazol-1-yl]butanoic acid

• ChemBase ID: 115044
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(n(ccn1)CCCC(=O)O)C(C)C
• Canonical SMILES: CC(c1nccn1CCCC(=O)O)C
• InChI: InChI=1S/C10H16N2O2/c1-8(2)10-11-5-7-12(10)6-3-4-9(13)14/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)
• InChIKey: ZMNSKGCZXPDORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(propan-2-yl)-1H-imidazol-1-yl]butanoic acid
• IUPAC Traditional name: 4-(2-isopropylimidazol-1-yl)butanoic acid
• Synonyms: 4-(2-isopropyl-1H-imidazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD11149315
• PubChem SID: 162100232
• PubChem CID: 43198950

CALCULATED PROPERTIES

• Acid pKa: 4.5280824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18206444
• LogD (pH = 7.4): -0.3036326
• Log P: 0.143482
• Molar Refractivity: 53.0906 cm^3
• Polarizability: 20.485672 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.244

Product Information

• Purity: 95+%