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

• ChemBase ID: 115042
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1(c(ncc1)C(C)C)C(CC(=O)O)C
• Canonical SMILES: CC(n1ccnc1C(C)C)CC(=O)O
• InChI: InChI=1S/C10H16N2O2/c1-7(2)10-11-4-5-12(10)8(3)6-9(13)14/h4-5,7-8H,6H2,1-3H3,(H,13,14)
• InChIKey: GYXAIYKGSKSEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12131612
• PubChem SID: 162099852
• PubChem CID: 43536423

CALCULATED PROPERTIES

• Acid pKa: 4.4935355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30744842
• LogD (pH = 7.4): -0.1908325
• Log P: 0.2687743
• Molar Refractivity: 52.7544 cm^3
• Polarizability: 20.48543 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.264

Product Information

• Purity: 95+%