5-chloro-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 42970
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(c(ncc(c1)Cl)OC)C(=O)O
• Canonical SMILES: COc1ncc(cc1C(=O)O)Cl
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: DPIJNAABZCWXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54916-65-3
• MDL Number: MFCD08236790
• PubChem SID: 162047733
• PubChem CID: 9836973

CALCULATED PROPERTIES

• Acid pKa: 4.4089313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3306143
• LogD (pH = 7.4): -1.4271332
• Log P: 1.4539872
• Molar Refractivity: 42.7388 cm^3
• Polarizability: 16.324833 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - ADE000181

Other Notes
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