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

• ChemBase ID: 50519
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1ccc2c(n1)CCCO2
• Canonical SMILES: C1COc2c(C1)nccc2
• InChI: InChI=1S/C8H9NO/c1-4-8-7(9-5-1)3-2-6-10-8/h1,4-5H,2-3,6H2
• InChIKey: XNARZJQXBMWIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70381-92-9
• MDL Number: MFCD13176054
• PubChem SID: 162055282
• PubChem CID: 12486249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69919586
• LogD (pH = 7.4): 0.9517509
• Log P: 0.9562753
• Molar Refractivity: 37.8511 cm^3
• Polarizability: 14.823376 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H9NO

DETAILS

Sigma Aldrich - ADE000001

Other Notes
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