5-[morpholin-4-yl(2H2)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}(2H3)-1,3-oxazolidin-2-one

• ChemBase ID: 157346
• Molecular Formular: C13H16N4O6
• Molecular Mass: 324.28934
• Monoisotopic Mass: 324.10698425
• SMILES: C1C(OC(=O)N1/N=C/c1ccc(o1)[N+](=O)[O-])CN1CCOCC1
• Canonical SMILES: O=C1OC(CN1/N=C/c1ccc(o1)[N+](=O)[O-])CN1CCOCC1
• InChI: InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2
• InChIKey: YVQVOQKFMFRVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[morpholin-4-yl(^2H₂)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}(^2H₃)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-[morpholin-4-yl(^2H₂)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}(^2H₃)-1,3-oxazolidin-2-one
• Synonyms: 5-[Morpholino(methyl-d2)]-3-(5-nitrofurfurylidenamino)-2-oxazolidinone-d3; Furaltadon-d5; 呋喃它酮-d5

Database IDs

• CAS Number: 1015855-64-7
• MDL Number: MFCD04973441
• PubChem SID: 162251483; 24860834
• PubChem CID: 16212205

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.07939776
• LogD (pH = 7.4): 0.7112395
• Log P: 0.72983557
• Molar Refractivity: 77.849 cm^3
• Polarizability: 29.283995 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H11D5N4O6

DETAILS

Sigma Aldrich - 34061

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC