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

• ChemBase ID: 65518
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1cc(c2c(n1)CCCO2)C=O
• Canonical SMILES: O=Cc1ccnc2c1OCCC2
• InChI: InChI=1S/C9H9NO2/c11-6-7-3-4-10-8-2-1-5-12-9(7)8/h3-4,6H,1-2,5H2
• InChIKey: DMVKFCOQJURWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487143
• PubChem SID: 162031257
• PubChem CID: 71299044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66098636
• LogD (pH = 7.4): 0.6686786
• Log P: 0.6687776
• Molar Refractivity: 44.4351 cm^3
• Polarizability: 16.736822 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false