5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione

• ChemBase ID: 127383
• Molecular Formular: C22H18N2O4
• Molecular Mass: 374.38932
• Monoisotopic Mass: 374.12665707
• SMILES: O=C1OC(C(=O)N1Nc1ccccc1)(c1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3
• InChIKey: PCCSBWNGDMYFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: famoxadone
• Synonyms: Famoxate; FMX; Famoxadone; 3-Anilino-5-methyl-5-(4-phenoxyphenyl)oxazolidine-2,4-dione; Famoxadone solution; 3-苯氨基-5-甲基-5-(4-苯氧基苯基)噁唑烷-2,4-二酮; 噁唑菌酮 溶液

Database IDs

• CAS Number: 131807-57-3
• EC Number: 200-835-2
• MDL Number: MFCD03427409
• PubChem SID: 162221704
• PubChem CID: 213032
• CHEBI ID: 59340
• Chemspider ID: 184727
• Wikipedia Title: Famoxadone

CALCULATED PROPERTIES

• Acid pKa: 14.257104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2506256
• LogD (pH = 7.4): 5.2506256
• Log P: 5.2506256
• Molar Refractivity: 104.0889 cm^3
• Polarizability: 39.988922 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C22H18N2O4

DETAILS

Sigma Aldrich - 33495

Legal Information
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