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

• ChemBase ID: 17197
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(c(ncc1)CC)CC(=O)O
• Canonical SMILES: CCc1nccn1CC(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-2-6-8-3-4-9(6)5-7(10)11/h3-4H,2,5H2,1H3,(H,10,11)
• InChIKey: QIBUBNNYBJRUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883539-33-1
• MDL Number: MFCD07186426; MFCD11506517
• PubChem SID: 160980504
• PubChem CID: 3159666

CALCULATED PROPERTIES

• Acid pKa: 3.8567348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9205092
• LogD (pH = 7.4): -1.3053839
• Log P: -0.9413841
• Molar Refractivity: 39.0617 cm^3
• Polarizability: 14.996155 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.344

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl