5-chloro-3-methylpyridine-2-carboxylic acid

• ChemBase ID: 68092
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(cc(cn1)Cl)C)C(=O)O
• Canonical SMILES: Clc1cnc(c(c1)C)C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-5(8)3-9-6(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: QQNDJNHLMAFNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-methylpyridine-2-carboxylic acid
• Synonyms: 5-Chloro-3-methylpyridine-2-carboxylic acid; 2-Carboxy-5-chloro-3-methylpyridine; 5-Chloro-3-methylpicolinic acid

Database IDs

• CAS Number: 886365-46-4
• MDL Number: MFCD07375127
• PubChem SID: 162033824
• PubChem CID: 22392009

CALCULATED PROPERTIES

• Acid pKa: 0.8190756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05383189
• LogD (pH = 7.4): -1.4478389
• Log P: 1.9164727
• Molar Refractivity: 40.6313 cm^3
• Polarizability: 15.514938 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%