4-methoxy-5-methylpyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 235997
• Molecular Formular: C8H10ClNO3
• Molecular Mass: 203.6229
• Monoisotopic Mass: 203.03492087
• SMILES: c1(ncc(c(c1)OC)C)C(=O)O.Cl
• Canonical SMILES: COc1cc(ncc1C)C(=O)O.Cl
• InChI: InChI=1S/C8H9NO3.ClH/c1-5-4-9-6(8(10)11)3-7(5)12-2;/h3-4H,1-2H3,(H,10,11);1H
• InChIKey: QTHTYZBKSADJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5-methylpyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-methoxy-5-methylpyridine-2-carboxylic acid hydrochloride
• Synonyms: 4-methoxy-5-methylpyridine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22196491
• PubChem SID: 164291907
• PubChem CID: 71755621

CALCULATED PROPERTIES

• Acid pKa: 1.0392883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.527427
• LogD (pH = 7.4): -0.8000941
• Log P: -0.52234256
• Molar Refractivity: 42.2897 cm^3
• Polarizability: 16.103569 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%