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AM006612

AM006612

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Also known as: Eumotol, 34461-73-9, 34461-73-9 (calcium), Bumadizone calcium anhydrous, Butylmalonic acid mono(1,2-diphenylhydrazide) calcium, Calcium-n-n-butylmalonic acid n,n'-diphenylhydrazide

Molecular Formula

C₃₈H₄₂CaN₄O₆

Molecular Weight

690.8 g/mol

InChI Key

RKINNRASCJRSHD-UHFFFAOYSA-L

FDA UNII

142R7TU2TN

1 2D Structure

AM006612

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;2-[anilino(phenyl)carbamoyl]hexanoate

2.1.2 InChI

InChI=1S/2C19H22N2O3.Ca/c2*1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15;/h2*4-13,17,20H,2-3,14H2,1H3,(H,23,24);/q;;+2/p-2

2.1.3 InChI Key

RKINNRASCJRSHD-UHFFFAOYSA-L

2.1.4 Canonical SMILES

CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

142R7TU2TN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. B 64114

2. B-64114

3. Bumadizone

4. Bumadizone Calcium (2:1)

5. Bumadizone Calcium (2:1), Hemihydrate

6. Butylmalonic Acid Mono-(1,2-diphenylhydrazide)

7. Desflam

8. Eumotol

2.3.2 Depositor-Supplied Synonyms

1. Eumotol

2. 34461-73-9

3. 34461-73-9 (calcium)

4. Bumadizone Calcium Anhydrous

5. Butylmalonic Acid Mono(1,2-diphenylhydrazide) Calcium

6. Calcium-n-n-butylmalonic Acid N,n'-diphenylhydrazide

7. 142r7tu2tn

8. Malonic Acid, Butyl-, Mono(1,2-diphenylhydrazide), Calcium Salt (2:1)

9. Bumadizon Calcium

10. Calcium 2-(1,2-diphenylhydrazine-1-carbonyl)hexanoate

11. Calcium Bis(2-butyl-3-(1,2-diphenylhydrazino)-3-oxopropionate)

12. B-64114 Co

13. Einecs 252-048-9

14. Unii-142r7tu2tn

15. Bumadizone Calcium Salt

16. Butyl-malonsaure-mono-(1,2-diphenyl-hydrazid)-calzium [german]

17. Anhydrous Bumadizone Calcium

18. Propanedioic Acid, Butyl-, Mono(1,2-diphenylhydrazide), Calcium Salt (2:1)

19. Butyl-malonsaure-mono-(1,2-diphenyl-hydrazid)-calzium

20. Schembl1648794

21. Chebi:76123

22. Dtxsid30956006

23. Calcium;2-[anilino(phenyl)carbamoyl]hexanoate

24. Q27145769

25. Calcium Bis[2-(1,2-diphenylhydrazinecarbonyl)hexanoate]

26. Calcium Bis{2-[(1,2-diphenylhydrazino)carbonyl]hexanoate}

27. (+/-)-malonic Acid, Butyl-, Mono(1,2-diphenylhydrazide), Calcium Salt (2:1)

28. Propanedioic Acid, 2-butyl-, 1-(1,2-diphenylhydrazide), Calcium Salt (2:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₄₂CaN₄O₆
Molecular Weight	690.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	690.2730259 g/mol
Monoisotopic Mass	690.2730259 g/mol
Topological Polar Surface Area	145 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Inflammatory Agents, Non-Steroidal

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. (See all compounds classified as Anti-Inflammatory Agents, Non-Steroidal.)