2,5-dichloro-3-methoxypyridine-4-carboxylic acid

• ChemBase ID: 65590
• Molecular Formular: C7H5Cl2NO3
• Molecular Mass: 222.0255
• Monoisotopic Mass: 220.96464839
• SMILES: c1(cnc(c(c1C(=O)O)OC)Cl)Cl
• Canonical SMILES: COc1c(Cl)ncc(c1C(=O)O)Cl
• InChI: InChI=1S/C7H5Cl2NO3/c1-13-5-4(7(11)12)3(8)2-10-6(5)9/h2H,1H3,(H,11,12)
• InChIKey: NRXYREZMKGHSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2,5-dichloro-3-methoxypyridine-4-carboxylic acid
• Synonyms: 2,5-Dichloro-3-methoxyisonicotinic acid; 2,5-Dichloro-3-methoxyisonicotinic acid

Database IDs

• MDL Number: MFCD20487034
• PubChem SID: 162031329
• PubChem CID: 50989181

CALCULATED PROPERTIES

• Acid pKa: 4.1753135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3416752
• LogD (pH = 7.4): -1.3663493
• Log P: 1.6837516
• Molar Refractivity: 48.2914 cm^3
• Polarizability: 18.39813 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5Cl2NO3

DETAILS

Sigma Aldrich - ADE000226

Other Notes
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