N-({5-bromofuro[2,3-b]pyridin-2-yl}methylidene)hydroxylamine

• ChemBase ID: 54603
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(cnc2c(c1)cc(o2)/C=N/O)Br
• Canonical SMILES: O/N=C/c1cc2c(o1)ncc(c2)Br
• InChI: InChI=1S/C8H5BrN2O2/c9-6-1-5-2-7(4-11-12)13-8(5)10-3-6/h1-4,12H/b11-4+
• InChIKey: PRLFFGKBMRXZSH-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-bromofuro[2,3-b]pyridin-2-yl}methylidene)hydroxylamine; (E)-N-({5-bromofuro[2,3-b]pyridin-2-yl}methylidene)hydroxylamine
• IUPAC Traditional name: N-({5-bromofuro[2,3-b]pyridin-2-yl}methylidene)hydroxylamine; (E)-N-({5-bromofuro[2,3-b]pyridin-2-yl}methylidene)hydroxylamine
• Synonyms: (E)-5-Bromofuro[2,3-b]pyridine-2-carbaldehyde oxime; (E)-5-Bromofuro[2,3-b]pyridine-2-carbaldehyde oxime

Database IDs

• MDL Number: MFCD18803513
• PubChem SID: 162059366
• PubChem CID: 50990093

CALCULATED PROPERTIES

• Acid pKa: 7.067734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6813482
• LogD (pH = 7.4): 1.198606
• Log P: 1.6928947
• Molar Refractivity: 50.6008 cm^3
• Polarizability: 19.341978 Å^3
• Polar Surface Area: 58.62 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): C8H5BrN2O2

DETAILS

Sigma Aldrich - ADE001213

Other Notes
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