(E)-N-{2H,3H,4H-pyrano[2,3-b]pyridin-6-ylmethylidene}hydroxylamine

• ChemBase ID: 65508
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(cnc2c(c1)CCCO2)/C=N/O
• Canonical SMILES: O/N=C/c1cnc2c(c1)CCCO2
• InChI: InChI=1S/C9H10N2O2/c12-11-6-7-4-8-2-1-3-13-9(8)10-5-7/h4-6,12H,1-3H2/b11-6+
• InChIKey: MLSAKDWDZKTYJU-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{2H,3H,4H-pyrano[2,3-b]pyridin-6-ylmethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{2H,3H,4H-pyrano[2,3-b]pyridin-6-ylmethylidene}hydroxylamine
• Synonyms: (E)-3,4-Dihydro-2H-pyrano[2,3-b]-pyridine-6-carbaldehyde oxime; (E)-3,4-Dihydro-2H-pyrano[2,3-b]pyridine-6-carbaldehyde oxime

Database IDs

• MDL Number: MFCD20487108
• PubChem SID: 162031247
• PubChem CID: 71299034

CALCULATED PROPERTIES

• Acid pKa: 10.078746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3982168
• LogD (pH = 7.4): 1.3978857
• Log P: 1.398799
• Molar Refractivity: 48.9941 cm^3
• Polarizability: 18.09851 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false