6-chloro-3-(prop-2-en-1-yloxy)pyridine-2-carboxylic acid

• ChemBase ID: 263445
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c1(nc(ccc1OCC=C)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc(Cl)ccc1OCC=C
• InChI: InChI=1S/C9H8ClNO3/c1-2-5-14-6-3-4-7(10)11-8(6)9(12)13/h2-4H,1,5H2,(H,12,13)
• InChIKey: MWRQHQWXPUJXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(prop-2-en-1-yloxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-3-(prop-2-en-1-yloxy)pyridine-2-carboxylic acid
• Synonyms: 6-chloro-3-(prop-2-en-1-yloxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD14705580
• PubChem SID: 164319355
• PubChem CID: 47002158

CALCULATED PROPERTIES

• Acid pKa: 3.9666028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6540459
• LogD (pH = 7.4): -0.9817712
• Log P: 2.1968071
• Molar Refractivity: 52.2773 cm^3
• Polarizability: 19.750784 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%