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

• ChemBase ID: 15153
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(c(ncc1)CC)CCC(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-2-7-9-4-6-10(7)5-3-8(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
• InChIKey: OFSBWDCMIJCCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 856437-78-0
• MDL Number: MFCD05022446; MFCD08730446
• PubChem SID: 160978460
• PubChem CID: 579344

CALCULATED PROPERTIES

• Acid pKa: 4.326365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6660998
• LogD (pH = 7.4): -1.0679896
• Log P: -0.69460493
• Molar Refractivity: 43.7611 cm^3
• Polarizability: 16.823467 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.432

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl