5-chloro-2-methoxypyridine-4-carboxylic acid

• ChemBase ID: 68389
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: C(=O)(c1c(cnc(c1)OC)Cl)O
• Canonical SMILES: COc1ncc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: LXHHWKXYDKBINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-methoxypyridine-4-carboxylic acid
• Synonyms: 5-Chloro-2-methoxyisonicotinic acid

Database IDs

• CAS Number: 88912-22-5
• MDL Number: MFCD07375110
• PubChem SID: 162034120
• PubChem CID: 45789849

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4528215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5830271
• LogD (pH = 7.4): -1.9349681
• Log P: 1.4539872
• Molar Refractivity: 42.7388 cm^3
• Polarizability: 16.33982 Å^3
• Polar Surface Area: 59.42 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%