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

• ChemBase ID: 43325
• Molecular Formular: C7H5Cl2NO3
• Molecular Mass: 222.0255
• Monoisotopic Mass: 220.96464839
• SMILES: c1(c(c(ncc1Cl)OC)Cl)C(=O)O
• Canonical SMILES: COc1ncc(c(c1Cl)C(=O)O)Cl
• InChI: InChI=1S/C7H5Cl2NO3/c1-13-6-5(9)4(7(11)12)3(8)2-10-6/h2H,1H3,(H,11,12)
• InChIKey: QYPMTXWJTBYSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025889
• PubChem SID: 162048088
• PubChem CID: 40148076

CALCULATED PROPERTIES

• Acid pKa: 3.3417594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.085125
• LogD (pH = 7.4): -1.3588839
• Log P: 2.0580318
• Molar Refractivity: 47.5436 cm^3
• Polarizability: 18.371902 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 152 °C; 151-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%