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

• ChemBase ID: 50555
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(cnc(c(c1)C(=O)O)Cl)C
• Canonical SMILES: Cc1cnc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3H,1H3,(H,10,11)
• InChIKey: HGTOSTXLRLIKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66909-30-6
• MDL Number: MFCD07375371
• PubChem SID: 162055318
• PubChem CID: 12387730

CALCULATED PROPERTIES

• Acid pKa: 3.6123645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13338965
• LogD (pH = 7.4): -1.5881616
• Log P: 1.7507995
• Molar Refractivity: 42.0646 cm^3
• Polarizability: 15.564113 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO2

DETAILS

Sigma Aldrich - ADE000743

Other Notes
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