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

• ChemBase ID: 17546
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(c(ncc1)CC)CC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Cn1ccnc1CC
• InChI: InChI=1S/C9H14N2O2/c1-3-8-10-4-5-11(8)6-7(2)9(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)
• InChIKey: VSOYDRTXHAMVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-2-methylpropanoic acid
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-2-methylpropanoic acid; 3-(2-Ethyl-imidazol-1-yl)-2-methyl-propionic acid

Database IDs

• MDL Number: MFCD05022447
• PubChem SID: 160980853
• PubChem CID: 3163258

CALCULATED PROPERTIES

• Acid pKa: 4.3787932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1198153
• LogD (pH = 7.4): -0.52466863
• Log P: -0.14960058
• Molar Refractivity: 48.3356 cm^3
• Polarizability: 18.65346 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.802

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%