2-chloro-6-methoxypyridine-3-carboxylic acid

• ChemBase ID: 32997
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(c(nc(cc1)OC)Cl)C(=O)O
• Canonical SMILES: COc1ccc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-5-3-2-4(7(10)11)6(8)9-5/h2-3H,1H3,(H,10,11)
• InChIKey: JPBUYRWPJMVZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-methoxypyridine-3-carboxylic acid
• Synonyms: 2-Chloro-6-methoxynicotinic acid; 2-Chloro-6-methoxynicotinic acid

Database IDs

• CAS Number: 503000-87-1
• MDL Number: MFCD08236845
• PubChem SID: 160996304
• PubChem CID: 11769266

CALCULATED PROPERTIES

• Acid pKa: 3.6597972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16347747
• LogD (pH = 7.4): -1.647062
• Log P: 1.6741644
• Molar Refractivity: 43.8001 cm^3
• Polarizability: 16.39044 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO3

DETAILS

Sigma Aldrich - ADE000607

Other Notes
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