(E)-N-({7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methylidene)hydroxylamine

• ChemBase ID: 65531
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: c1(cnc2c(c1/C=N/O)OCCO2)Cl
• Canonical SMILES: O/N=C/c1c(Cl)cnc2c1OCCO2
• InChI: InChI=1S/C8H7ClN2O3/c9-6-4-10-8-7(5(6)3-11-12)13-1-2-14-8/h3-4,12H,1-2H2/b11-3+
• InChIKey: DBEQZOHXEMMHOA-QDEBKDIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-({7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-({7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methylidene)hydroxylamine
• Synonyms: 7-Chloro-2,3-dihydro-[1,4]dioxino-[2,3-b]pyridine-8-carbaldehyde oxime; 7-Chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde oxime

Database IDs

• MDL Number: MFCD20487087
• PubChem SID: 162031270
• PubChem CID: 71299056

CALCULATED PROPERTIES

• Acid pKa: 7.472713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1846027
• LogD (pH = 7.4): 0.9245359
• Log P: 1.1891903
• Molar Refractivity: 50.3825 cm^3
• Polarizability: 19.042261 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