3-chloro-6-(oxolan-2-ylmethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 263226
• Molecular Formular: C11H12ClNO4
• Molecular Mass: 257.67028
• Monoisotopic Mass: 257.04548555
• SMILES: c1(nc(OCC2OCCC2)ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc(OCC2CCCO2)ccc1Cl
• InChI: InChI=1S/C11H12ClNO4/c12-8-3-4-9(13-10(8)11(14)15)17-6-7-2-1-5-16-7/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: JHXUKUDPZWDTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(oxolan-2-ylmethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-(oxolan-2-ylmethoxy)pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-(oxolan-2-ylmethoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11147626
• PubChem SID: 164319136
• PubChem CID: 43196909

CALCULATED PROPERTIES

• Polarizability: 23.663706 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1893506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04042336
• LogD (pH = 7.4): -1.1909616
• Log P: 2.2584267
• Molar Refractivity: 60.6215 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%