5,5-Diphenyl-1-oxazolidin-2,4-dione structure

3D Mol Similar

5,5-Diphenyl-1-oxazolidin-2,4-dione

: Iupac Name：5,5-diphenyl-1,3-oxazolidine-2,4-dione; CAS No.: 4171-11-3; Molecular Weight：253.257; Modify Date.: 2022-11-29 12:34

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 5,5-Diphenyl-1-oxazolidin-2,4-dione; 1.2 Synonyms; 2,4-Oxazolidinedione, 5,5-diphenyl- 2,4-Oxazolidinedione,5,5-diphenyl 5,5-Diphenyl-1,3-oxazolidin-2,4-dion 5,5-Diphenyl-2,4-oxazolidinedione 5,5-Diphenyl-2,4-oxazolidinon 5,5-Diphenyl-oxazolidin-2,4-dion 5,5-diphenyl-oxazolidine-2,4-dione 5,5-Diphenyloxazolidine-2,4-dione Brn 0229978 Epidon Pelidol; View all

1.3 CAS No.: 4171-11-3

1.4 CID: 77833

1.5 Molecular Formula: C15H11NO3 (isomer)

1.6 Inchi: InChI=1S/C15H11NO3/c17-13-15(19-14(18)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,16,17,18)

1.7 InChIkey: XDOFCEHAMICSIZ-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C(C=C1)C2(C(=O)NC(=O)O2)C3=CC=CC=C3

1.9 Isomers Smiles: C1=CC=C(C=C1)C2(C(=O)NC(=O)O2)C3=CC=CC=C3

2. Properties

2.1 Density: 1.294

2.1 Melting point: 135-136 °C

2.1 Boiling point: °Cat760mmHg

2.1 Refractive index: 1.61

2.1 Flash Point: °C

2.1 Precise Quality: 253.07400

2.1 PSA: 58.89000

2.1 logP: 2.47250

3. Safety and Handling

3.1 Safety Statements: A poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.

3.1 Safety: A poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NO_x.

3.2 Specification: 5,5-Diphenyl-1-oxazolidin-2,4-dione , its cas register number is 4171-11-3. It also can be called 4-27-00-03423 (Beilstein Handbook Reference) ; BRN 0229978 ; DPO ; Epidon ; Pelidol ; 2,4-Oxazolidinedione, 5,5-diphenyl- .

3.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	373mg/kg (373mg/kg)		Drug Development Research. Vol. 21, Pg. 19, 1990.
rabbit	LD50	oral	2500mg/kg (2500mg/kg)		"Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 226, 1972.

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4. Synthesis Route

4171-11-3Total: 8 Synthesis Route

79458-02-9

4171-11-3

Literatures:
Fahr, Egon; Buettner, Ehrfried; Keil, Karl-Heinz; Markert, Juergen; Scheckenbach, Franz; et al. Liebigs Annalen der Chemie, 1981 , # 8 p. 1433 - 1444
Yield: ~76%

79469-46-8

4171-11-3

Literatures:
Fahr, Egon; Buettner, Ehrfried; Keil, Karl-Heinz; Markert, Juergen; Scheckenbach, Franz; et al. Liebigs Annalen der Chemie, 1981 , # 8 p. 1433 - 1444
Yield: null

17925-19-8

4171-11-3

Literatures:
Iwaya et al. Yakugaku Zasshi, 1949 , vol. 69, p. 248 Chem.Abstr., 1950 , p. 1958
Yield: null

View all

5. Precursor and Product

precursor:

71-43-2

52182-15-7

57-13-6

4746-87-6

17925-19-8

51-79-6

3019-71-4

2902-98-9

79458-02-9

79469-46-8

105-58-8

598-50-5

6. Computational chemical data

Molecular Weight: 253.257g/mol
Molecular Formula: C₁₅H₁₁NO₃
Compound Is Canonicalized: True
XLogP3-AA: 2.7
Exact Mass: 253.07389321
Monoisotopic Mass: 253.07389321
Complexity: 350
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 55.4
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAQAAAADESBmAAwCILABACIAiFSGAICAAAgAAAIiAFACIkKJjKAtR2NMAAkxCEYqAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Realated Product Infomation

16874-72-9 4-(hydroxymethyl)oxazolidine-2,5-dione

37498-95-6 (R)-4-BENZYL-OXAZOLIDINE-2,5-DIONE

14422-90-3 3-Methyl-1,3-oxazolidine-2,4-dione

45895-88-3 (S)-4-(SEC-BUTYL)OXAZOLIDINE-2,5-DIONE

15776-11-1 (S)-4-(2'-METHYLTHIOETHYL)OXAZOLIDINE-2,5-DIONE

33043-61-7 (S)-4-(2-AMINOCARBONYLETHYL)OXAZOLIDINE-2,5-DIONE

26889-96-3 (R)-4-(4'-HYDROXYPHENYL)OXAZOLIDINE-2,5-DIONE

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