3-(2-ethyl-1H-imidazol-1-yl)butanoic acid

• ChemBase ID: 115040
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(c(ncc1)CC)C(CC(=O)O)C
• Canonical SMILES: CC(n1ccnc1CC)CC(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-3-8-10-4-5-11(8)7(2)6-9(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)
• InChIKey: AQIAIZXWTVWAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14281257
• PubChem SID: 162099726
• PubChem CID: 44121967

CALCULATED PROPERTIES

• Acid pKa: 4.416715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24343535
• LogD (pH = 7.4): -0.66287524
• Log P: -0.27497596
• Molar Refractivity: 48.1799 cm^3
• Polarizability: 18.653269 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.894

Product Information

• Purity: 95+%