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

• ChemBase ID: 51537
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1(cnc2c(c1)CCCO2)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)CCCO2
• InChI: InChI=1S/C9H9NO2/c11-6-7-4-8-2-1-3-12-9(8)10-5-7/h4-6H,1-3H2
• InChIKey: ZDVRMVOZAHNHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1222533-91-6
• MDL Number: MFCD16628201
• PubChem SID: 162056300
• PubChem CID: 49761548

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3891543
• LogD (pH = 7.4): 1.389317
• Log P: 1.3893192
• Molar Refractivity: 45.1724 cm^3
• Polarizability: 16.737278 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

Product Information

• Empirical Formula (Hill Notation): C9H9NO2

DETAILS

Sigma Aldrich - ADE000004

Other Notes
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