(E)-N-({6-bromofuro[3,2-b]pyridin-2-yl}methylidene)hydroxylamine

• ChemBase ID: 44951
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(cnc2c(c1)oc(c2)/C=N/O)Br
• Canonical SMILES: O/N=C/c1cc2c(o1)cc(cn2)Br
• InChI: InChI=1S/C8H5BrN2O2/c9-5-1-8-7(10-3-5)2-6(13-8)4-11-12/h1-4,12H/b11-4+
• InChIKey: UZOITHUMKJACJG-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-({6-bromofuro[3,2-b]pyridin-2-yl}methylidene)hydroxylamine; N-({6-bromofuro[3,2-b]pyridin-2-yl}methylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-({6-bromofuro[3,2-b]pyridin-2-yl}methylidene)hydroxylamine; N-({6-bromofuro[3,2-b]pyridin-2-yl}methylidene)hydroxylamine
• Synonyms: 6-Bromofuro[3,2-b]pyridine-2-carbaldehyde oxime; 6-Bromofuro[3,2-b]pyridine-2-carbaldehyde oxime

Database IDs

• CAS Number: 1171920-32-3
• MDL Number: MFCD12401660
• PubChem SID: 162049714
• PubChem CID: 46737916

CALCULATED PROPERTIES

• Acid pKa: 7.002185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6978666
• LogD (pH = 7.4): 1.1718385
• Log P: 1.711283
• Molar Refractivity: 50.2762 cm^3
• Polarizability: 19.943363 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 - ADE001154

Other Notes
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