3-ethylpyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 245511
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: c1(C(=O)O)ncccc1CC.Cl
• Canonical SMILES: CCc1cccnc1C(=O)O.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c1-2-6-4-3-5-9-7(6)8(10)11;/h3-5H,2H2,1H3,(H,10,11);1H
• InChIKey: KCPZOENCUXTBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-ethylpyridine-2-carboxylic acid hydrochloride
• Synonyms: 3-ethylpyridine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD23144079
• PubChem SID: 164301421
• PubChem CID: 71757728

CALCULATED PROPERTIES

• Acid pKa: 0.871082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.01450057
• LogD (pH = 7.4): -1.1762178
• Log P: 0.1375028
• Molar Refractivity: 40.4275 cm^3
• Polarizability: 15.385584 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.127

Product Information

• Purity: 95%