5-chloro-6-(3-cyanophenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 57544
• Molecular Formular: C13H7ClN2O3
• Molecular Mass: 274.65928
• Monoisotopic Mass: 274.01451977
• SMILES: c1(C(=O)O)cc(c(nc1)Oc1cc(C#N)ccc1)Cl
• Canonical SMILES: N#Cc1cccc(c1)Oc1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C13H7ClN2O3/c14-11-5-9(13(17)18)7-16-12(11)19-10-3-1-2-8(4-10)6-15/h1-5,7H,(H,17,18)
• InChIKey: YMWNZTGWQLPKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(3-cyanophenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-(3-cyanophenoxy)pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-6-(3-cyanophenoxy)nicotinic acid

Database IDs

• MDL Number: MFCD09808831
• PubChem SID: 162062307
• PubChem CID: 20121182

CALCULATED PROPERTIES

• Acid pKa: 3.738857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2067661
• LogD (pH = 7.4): -0.3213617
• Log P: 2.968042
• Molar Refractivity: 68.238 cm^3
• Polarizability: 25.902542 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false