{6-[2-(5-nitrofuran-2-yl)ethenyl]pyridin-2-yl}methanol

• ChemBase ID: 157594
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1cc(nc(c1)/C=C/c1ccc(o1)[N+](=O)[O-])CO
• Canonical SMILES: OCc1cccc(n1)/C=C/c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O4/c15-8-10-3-1-2-9(13-10)4-5-11-6-7-12(18-11)14(16)17/h1-7,15H,8H2
• InChIKey: JQKHJQJVKRFMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[2-(5-nitrofuran-2-yl)ethenyl]pyridin-2-yl}methanol
• IUPAC Traditional name: {6-[2-(5-nitrofuran-2-yl)ethenyl]pyridin-2-yl}methanol
• Synonyms: Furpirinol; Furpyrinol; {6-[2-(5-Nitro-2-furanyl)vinyl]-2-pyridinyl}methanol; Nifurpirinol

Database IDs

• CAS Number: 13411-16-0
• EC Number: 236-503-9
• MDL Number: MFCD00057360
• Beilstein Number: 1216943
• PubChem SID: 162251731
• PubChem CID: 6436061

CALCULATED PROPERTIES

• Acid pKa: 14.2248335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7133754
• LogD (pH = 7.4): 1.7324704
• Log P: 1.7327195
• Molar Refractivity: 64.1714 cm^3
• Polarizability: 23.86994 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UT5023000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H10N2O4

DETAILS

Sigma Aldrich - 32439

Legal Information
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