1-ethyl-1H-imidazole-5-carboxylic acid hydrochloride

• ChemBase ID: 18975
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: c1(n(cnc1)CC)C(=O)O.Cl
• Canonical SMILES: CCn1cncc1C(=O)O.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c1-2-8-4-7-3-5(8)6(9)10;/h3-4H,2H2,1H3,(H,9,10);1H
• InChIKey: ATDAAXJAFOZUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-imidazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-ethylimidazole-4-carboxylic acid hydrochloride
• Synonyms: 3-Ethyl-3H-imidazole-4-carboxylic acid hydrochloride

Database IDs

• CAS Number: 1185297-91-9
• MDL Number: MFCD08448117
• PubChem SID: 160982282
• PubChem CID: 14344425

CALCULATED PROPERTIES

• Acid pKa: 0.8500761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8185661
• LogD (pH = 7.4): -1.3158791
• Log P: -0.80666363
• Molar Refractivity: 35.7918 cm^3
• Polarizability: 13.155215 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false