5-(morpholin-4-ylmethyl)-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one

• ChemBase ID: 105029
• Molecular Formular: C13H16N4O6
• Molecular Mass: 324.28934
• Monoisotopic Mass: 324.10698425
• SMILES: [O-][N+](=O)c1ccc(o1)/C=N/N1CC(CN2CCOCC2)OC1=O
• 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-ylmethyl)-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one; 5-(morpholin-4-ylmethyl)-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one
• IUPAC Traditional name: furaltadone; 5-(morpholin-4-ylmethyl)-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one
• Synonyms: Furaltadone; 5-Morpholinomethyl-3-(5-nitrofurfurylideneamino)-2-oxazolidinone; 5-Morpholinomethyl-3-[5-nitro-furfurylideneamino]-2-oxazolidinone; FURALTADONE; 5-(4-吗啉基甲基)-3-(5-硝基-2-呋喃亚基氨基)-2-噁唑啉酮; 呋喃它酮

Database IDs

• CAS Number: 139-91-3
• EC Number: 205-384-5
• MDL Number: MFCD00057356
• Beilstein Number: 8130725
• PubChem SID: 24870015; 162092237; 24894989
• PubChem CID: 9553856

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: 29.283985 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate
• RTECS: RQ3620000
• 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
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H16N4O6

DETAILS

MP Biomedicals - 02158206

Free Base

Sigma Aldrich - 46289

Legal Information
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