2H,3H,4H-pyrano[3,2-b]pyridine-8-carboxylic acid

• ChemBase ID: 65519
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1cc(c2c(n1)CCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc2c1OCCC2
• InChI: InChI=1S/C9H9NO3/c11-9(12)6-3-4-10-7-2-1-5-13-8(6)7/h3-4H,1-2,5H2,(H,11,12)
• InChIKey: WWRKLFILMFKNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrano[3,2-b]pyridine-8-carboxylic acid
• IUPAC Traditional name: 2H,3H,4H-pyrano[3,2-b]pyridine-8-carboxylic acid
• Synonyms: 3,4-Dihydro-2H-pyrano[3,2-b]-pyridine-8-carboxylic acid; 3,4-Dihydro-2H-pyrano[3,2-b]pyridine-8-carboxylic acid

Database IDs

• MDL Number: MFCD21609473
• PubChem SID: 162031258
• PubChem CID: 71299045

CALCULATED PROPERTIES

• Acid pKa: 4.405565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6029785
• LogD (pH = 7.4): -2.3383596
• Log P: 0.35551092
• Molar Refractivity: 45.1073 cm^3
• Polarizability: 17.218344 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false