2H,3H,4H-pyrano[2,3-b]pyridine-6-carboxylic acid

• ChemBase ID: 65502
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(cnc2c(c1)CCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)CCCO2
• InChI: InChI=1S/C9H9NO3/c11-9(12)7-4-6-2-1-3-13-8(6)10-5-7/h4-5H,1-3H2,(H,11,12)
• InChIKey: AECRHVMMLYHHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrano[2,3-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 2H,3H,4H-pyrano[2,3-b]pyridine-6-carboxylic acid
• Synonyms: 3,4-Dihydro-2H-pyrano[2,3-b]-pyridine-6-carboxylic acid; 3,4-Dihydro-2H-pyrano[2,3-b]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD18250787
• PubChem SID: 162031241
• PubChem CID: 71299028

CALCULATED PROPERTIES

• Acid pKa: 3.7802792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39893183
• LogD (pH = 7.4): -1.9423887
• Log P: 1.3343997
• Molar Refractivity: 45.8446 cm^3
• Polarizability: 17.218409 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