4-chloro-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 814747
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: OC(=O)c1c(ccnc1OC)Cl
• Canonical SMILES: COc1nccc(c1C(=O)O)Cl
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-5(7(10)11)4(8)2-3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: UEVADXSCNZVVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-methoxypyridine-3-carboxylic acid
• Synonyms: 4-chloro-2-methoxynicotinic acid

Database IDs

• CAS Number: 605661-81-2

CALCULATED PROPERTIES

• Acid pKa: 4.3172746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24503335
• LogD (pH = 7.4): -1.4967773
• Log P: 1.4539872
• Molar Refractivity: 42.7388 cm^3
• Polarizability: 16.338291 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%