3-ethylpyridine-4-carboxylic acid hydrochloride

• ChemBase ID: 244786
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: C(=O)(c1c(cncc1)CC)O.Cl
• Canonical SMILES: CCc1cnccc1C(=O)O.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c1-2-6-5-9-4-3-7(6)8(10)11;/h3-5H,2H2,1H3,(H,10,11);1H
• InChIKey: LUEPPKWASQBCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpyridine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-ethylpyridine-4-carboxylic acid hydrochloride
• Synonyms: 3-ethylpyridine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22741249
• PubChem SID: 164300696
• PubChem CID: 66880833

CALCULATED PROPERTIES

• Acid pKa: 2.5307345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67380226
• LogD (pH = 7.4): -2.0186653
• Log P: 0.8555295
• Molar Refractivity: 40.7995 cm^3
• Polarizability: 15.379959 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.927

Product Information

• Purity: 95%