4-chloro-5-methylpyridine-3-carboxylic acid

• ChemBase ID: 246352
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(c(cnc1)C)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1Cl)C
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-9-3-5(6(4)8)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: VLTQRNNEGLICJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-5-methylpyridine-3-carboxylic acid
• Synonyms: 4-chloro-5-methylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18257429
• PubChem SID: 164302262
• PubChem CID: 68632720

CALCULATED PROPERTIES

• Acid pKa: 1.9166464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18573575
• LogD (pH = 7.4): -1.7113822
• Log P: 0.6381656
• Molar Refractivity: 41.0033 cm^3
• Polarizability: 15.511956 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%