N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine

• ChemBase ID: 54414
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1cnc2c(c1/C=N/O)OCCO2
• Canonical SMILES: O/N=C/c1ccnc2c1OCCO2
• InChI: InChI=1S/C8H8N2O3/c11-10-5-6-1-2-9-8-7(6)12-3-4-13-8/h1-2,5,11H,3-4H2/b10-5+
• InChIKey: SJGPQIFTWMFYBM-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine; (E)-N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine
• IUPAC Traditional name: N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine; (E)-N-{2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ylmethylidene}hydroxylamine
• Synonyms: (E)-2,3-Dihydro-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde oxime; (E)-2,3-Dihydro-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde oxime

Database IDs

• CAS Number: 1246090-99-2
• MDL Number: MFCD17171311
• PubChem SID: 162059177
• PubChem CID: 49761558

CALCULATED PROPERTIES

• Acid pKa: 8.7406225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58474255
• LogD (pH = 7.4): 0.56584144
• Log P: 0.5851456
• Molar Refractivity: 45.5777 cm^3
• Polarizability: 17.067093 Å^3
• Polar Surface Area: 63.94 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): C8H8N2O3

DETAILS

Sigma Aldrich - ADE000027

Other Notes
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