6-(oxan-4-yloxy)pyridine-2-carboxylic acid

• ChemBase ID: 89625
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: n1c(cccc1C(=O)O)OC1CCOCC1
• Canonical SMILES: OC(=O)c1cccc(n1)OC1CCOCC1
• InChI: InChI=1S/C11H13NO4/c13-11(14)9-2-1-3-10(12-9)16-8-4-6-15-7-5-8/h1-3,8H,4-7H2,(H,13,14)
• InChIKey: UEWVONKWINVFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 906352-78-1
• MDL Number: MFCD11100042
• PubChem SID: 162076490
• PubChem CID: 43811039

CALCULATED PROPERTIES

• Acid pKa: 3.7283194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7336614
• LogD (pH = 7.4): -2.157736
• Log P: 1.1969789
• Molar Refractivity: 56.0375 cm^3
• Polarizability: 21.689577 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-112.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%