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

• ChemBase ID: 50316
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(C(=O)O)cnc(OCC2OCCC2)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)OCC1CCCO1
• InChI: InChI=1S/C11H13NO4/c13-11(14)8-3-4-10(12-6-8)16-7-9-2-1-5-15-9/h3-4,6,9H,1-2,5,7H2,(H,13,14)
• InChIKey: KPSZPJTYJAGKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09814117
• PubChem SID: 162055079
• PubChem CID: 18069604

CALCULATED PROPERTIES

• Acid pKa: 3.7709966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46560213
• LogD (pH = 7.4): -2.0086908
• Log P: 1.2685316
• Molar Refractivity: 56.1887 cm^3
• Polarizability: 21.683468 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false