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CAS 39562-25-9
Also known as: 39562-25-9, Isopropyl 2-(3-nitrobenzylidene)acetoacetate, (e)-isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate, 118431-04-2, Propan-2-yl (2e)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate, 2-(3-nitrobenzylidene)acetoacetate
Molecular Formula
C14H15NO5
Molecular Weight
277.27  g/mol
InChI Key
KSZOTXZFYCRWQK-MDWZMJQESA-N

1 2D Structure

CAS 39562-25-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
propan-2-yl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
2.1.2 InChI
InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8+
2.1.3 InChI Key
KSZOTXZFYCRWQK-MDWZMJQESA-N
2.1.4 Canonical SMILES
CC(C)OC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C
2.1.5 Isomeric SMILES
CC(C)OC(=O)/C(=C/C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 39562-25-9

2. Isopropyl 2-(3-nitrobenzylidene)acetoacetate

3. (e)-isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate

4. 118431-04-2

5. Propan-2-yl (2e)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

6. 2-(3-nitrobenzylidene)acetoacetate

7. Chlorisondaminediiodide

8. Schembl1499796

9. Bcp23317

10. Ac7513

11. Stl430445

12. Akos015890679

13. Ac-4734

14. As-18336

15. Isopropyl 2-(3-nitrobenzylidene)acetacetate

16. Am20040370

17. Q-103446

18. Z56754437

19. Alpha-acetyl-3-nitrobenzeneacrylic Acid Isopropyl Ester

20. Propan-2-yl (2e)-2-(3-nitrobenzylidene)-3-oxobutanoate

2.3 Create Date
2005-07-15
3 Chemical and Physical Properties
Molecular Weight 277.27 g/mol
Molecular Formula C14H15NO5
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area89.2
Heavy Atom Count20
Formal Charge0
Complexity422
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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"The Company’s product portfolio includes a wide range of products such as Acetyl Intermediates, Specia...
"The Company’s product portfolio includes a wide range of products such as Acetyl Intermediates, Speciality Intermediates, and Fluorine Intermediates. These products serve diverse applications, spanning industries from pharmaceuticals to packaging and extending to agrochemicals, along with paints, coatings, and dyes. With local presence in Europe and China, the Company has a strong presence in the international markets.
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Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic se...
Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic segments. With a strong emphasis on excellence and advanced technologies, Kimia aims to become a globally recognized company in both APIs and FDFs while upholding clean business practices. Kimia's state-of-the-art facilities at Village Bhondsi, Gurugram enable it to produce a wide range of APIs. Kimia also plans to establish its own facilities for lifestyle segments, adhering to international regulatory standards. Kimia aims to provide the best pharmaceutical products and support to consumers and healthcare professionals.
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Azelnidipine
Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic se...
Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic segments. With a strong emphasis on excellence and advanced technologies, Kimia aims to become a globally recognized company in both APIs and FDFs while upholding clean business practices. Kimia's state-of-the-art facilities at Village Bhondsi, Gurugram enable it to produce a wide range of APIs. Kimia also plans to establish its own facilities for lifestyle segments, adhering to international regulatory standards. Kimia aims to provide the best pharmaceutical products and support to consumers and healthcare professionals.
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We specialize in the supply of API and API related intermediates and services. A significant part of our ...
We specialize in the supply of API and API related intermediates and services. A significant part of our business comes from the process/production development tailored to our customers' requirement.We see our core-value in our top-of-the-rank R&D capabilities, strict quality system, fast communication with accuracy and 15years of continued dedication to pharmaceutical and chemical industries.We take pride in the long term partnership with our reputed customers, and feel truly fortunate to work with mutual and respect. We constantly strive to keep up with their ever increasing expectation, to ensure we are worthy of their trust and reliance.
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Azelnidipine
We specialize in the supply of API and API related intermediates and services. A significant part of our ...
We specialize in the supply of API and API related intermediates and services. A significant part of our business comes from the process/production development tailored to our customers' requirement.We see our core-value in our top-of-the-rank R&D capabilities, strict quality system, fast communication with accuracy and 15years of continued dedication to pharmaceutical and chemical industries.We take pride in the long term partnership with our reputed customers, and feel truly fortunate to work with mutual and respect. We constantly strive to keep up with their ever increasing expectation, to ensure we are worthy of their trust and reliance.
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