6-(oxan-4-yloxy)pyridine-3-carboxylic acid

• ChemBase ID: 75903
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: n1cc(ccc1OC1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1)OC1CCOCC1
• InChI: InChI=1S/C11H13NO4/c13-11(14)8-1-2-10(12-7-8)16-9-3-5-15-6-4-9/h1-2,7,9H,3-6H2,(H,13,14)
• InChIKey: OLOSQIMMFCSJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(oxan-4-yloxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(oxan-4-yloxy)pyridine-3-carboxylic acid
• Synonyms: 6-(tetrahydropyran-4-yloxy)nicotinic acid; 6-[(Tetrahydro-2H-pyran-4-yl)oxy]pyridine-3-carboxylic acid; 3-Carboxy-6-[(tetrahydro-2H-pyran-4-yl)oxy]pyridine; 4-[(5-Carboxypyridin-2-yl)oxy]tetrahydro-2H-pyran; 6-[(Tetrahydro-2H-pyran-4-yl)oxy]nicotinic acid 97%

Database IDs

• CAS Number: 886851-55-4
• MDL Number: MFCD09258833
• PubChem SID: 162040821
• PubChem CID: 24229576

CALCULATED PROPERTIES

• Acid pKa: 3.7707691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9231245
• LogD (pH = 7.4): -2.466149
• Log P: 0.8111287
• Molar Refractivity: 56.4095 cm^3
• Polarizability: 21.683432 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170.5°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%