2-(2-ethyl-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 118773
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(c(ncc1)CC)C(C(=O)O)C
• Canonical SMILES: CC(n1ccnc1CC)C(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-3-7-9-4-5-10(7)6(2)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: UVRKFWGOJHEIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)propanoic acid
• Synonyms: 2-(2-Ethyl-1H-imidazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506601
• PubChem SID: 162102861
• PubChem CID: 17999104

CALCULATED PROPERTIES

• Acid pKa: 3.924846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35012588
• LogD (pH = 7.4): -0.7501878
• Log P: -0.3726142
• Molar Refractivity: 43.5556 cm^3
• Polarizability: 16.822626 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.806

Product Information

• Purity: 95+%
• Salt Data: HCl