1,5-diphenyl-3-(pyridin-2-yl)pentane-1,5-dione structure

3D Mol Similar

1,5-diphenyl-3-(pyridin-2-yl)pentane-1,5-dione

: Iupac Name：1,5-diphenyl-3-pyridin-2-ylpentane-1,5-dione; CAS No.: 5337-48-4; Molecular Weight：329.399; Modify Date.: 2022-11-26 19:24

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1,5-diphenyl-3-(pyridin-2-yl)pentane-1,5-dione; 1.2 Synonyms; 1,5-diphenyl-3-(2-pyridinyl)-1,5-pentanedione 1,5-diphenyl-3-(2-pyridyl)-1,5-pentanedione 1,5-Diphenyl-3-(2-pyridyl)pentane-1,5-dione 1,5-Diphenyl-3-(pyridine-2-yl)pentane-1,5-dione 1,5-diphenyl-3-pyridin-2-ylpentane-1,5-dione 1,5-Pentanedione, 1,5-diphenyl-3-(2-pyridinyl)- 1,5-Pentanedione, 1,5-diphenyl-3-(2-pyridyl)- AC1L56QU AC1Q5F2S AR-1B8192 CHEMBL1876877 CTK4J7808 HMS3079A07 KST-1B5944 mls002637532 NSC 793 NSC793 smr001547067 ZINC1587591; View all

1.3 CAS No.: 5337-48-4

1.4 CID: 219447

1.5 Molecular Formula: C22H19NO2 (isomer)

1.6 Inchi: InChI=1S/C22H19NO2/c24-21(17-9-3-1-4-10-17)15-19(20-13-7-8-14-23-20)16-22(25)18-11-5-2-6-12-18/h1-14,19H,15-16H2

1.7 InChIkey: ZQXGBLSJLHFSOS-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=CC=N3

1.9 Isomers Smiles: C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=CC=N3

2. Properties

2.1 Density: 1.157

2.1 Melting point: 119-121 °C

2.1 Boiling point: 528°C at 760 mmHg

2.1 Refractive index: 1.602

2.1 Flash Point: 267°C

2.1 Precise Quality: 329.14200

2.1 PSA: 47.03000

2.1 logP: 4.71120

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Synthesis Route

5337-48-4Total: 3 Synthesis Route

1121-60-4 261 Suppliers

98-86-2 326 Suppliers

5337-48-4

Literatures:
Wachter-Jurcsak, Nanette; Radu, Constantin; Redin, Kendra Tetrahedron Letters, 1998 , vol. 39, # 23 p. 3903 - 3906
Yield: ~94%

1121-60-4 261 Suppliers

98-86-2 326 Suppliers

5337-48-4

20890-12-4

Literatures:
Marvel et al. Journal of Organic Chemistry, 1955 , vol. 20, p. 1785,1790
Yield: null

1121-60-4 261 Suppliers

124-41-4 222 Suppliers

98-86-2 326 Suppliers

5337-48-4

Literatures:
Profft et al. Journal fuer Praktische Chemie (Leipzig), 1955 , vol. <4>2, p. 147,159
Yield: null

5. Precursor and Product

precursor:

124-41-4

1121-60-4

98-86-2

6. Computational chemical data

Molecular Weight: 329.399g/mol
Molecular Formula: C₂₂H₁₉NO₂
Compound Is Canonicalized: True
XLogP3-AA: 3.6
Exact Mass: 329.141578849
Monoisotopic Mass: 329.141578849
Complexity: 403
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 47
Heavy Atom Count: 25
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: AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAAAAAADQzBngQ8gJIIEACoA7R3RACCgCA1AiAI2CE4ZNgIIPLAlZGEIQhggADIyYccisCuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Realated Product Infomation

76115-74-7 1,5-diphenyl-3-thiophen-2-yl-pentane-1,5-dione

81235-32-7 pentane-2,4-dione

41997-44-8 1,1-DIPHENYL-PENTAN-2-ONE

32818-79-4 pentane-2,3-dione 2-oxime

83325-65-9 3-(Phenylimino)pentane-2,4-dione

42105-34-0 3-Trifluoromethylsulfanyl-pentane-2,4-dione

726199-93-5 2,6-diphenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione

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