Phenylbutazone Calcium

Synopsis, Chemistry

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Also known as: 70145-60-7, Rd7h6mm2dl, Phenylbutazonecalciumsalt, Da-241, 70145-60-7 (calcium), Phenylbutazone calcium salt

Molecular Formula

C₃₈H₃₈CaN₄O₄

Molecular Weight

654.8 g/mol

InChI Key

XMVFRSAMWBGRNR-UHFFFAOYSA-L

FDA UNII

RD7H6MM2DL

1 2D Structure

Phenylbutazone Calcium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;4-butyl-5-oxo-1,2-diphenylpyrazol-3-olate

2.1.2 InChI

InChI=1S/2C19H20N2O2.Ca/c2*1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;/h2*4-13,22H,2-3,14H2,1H3;/q;;+2/p-2

2.1.3 InChI Key

XMVFRSAMWBGRNR-UHFFFAOYSA-L

2.1.4 Canonical SMILES

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

RD7H6MM2DL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 70145-60-7

2. Rd7h6mm2dl

3. Phenylbutazonecalciumsalt

4. Da-241

5. 70145-60-7 (calcium)

6. Phenylbutazone Calcium Salt

7. Butazolidin Calcium

8. Calcium 4-butyl-5-oxo-1,2-diphenyl-2,5-dihydro-1h-pyrazol-3-olate

9. Calcium Phenylbutazone

10. Einecs 274-335-8

11. Unii-rd7h6mm2dl

12. P 241

13. Peralgin (tn)

14. Ticinil Calcico

15. 1,2-diphenyl-4-butyl-3,5-diketopyrazolidine Calcium Salt

16. Starbld0009639

17. Calcium 4-butyl-1,2-diphenyl-3,5-pyrazolidinedione

18. Dtxsid60957667

19. 3,5-pyrazolidinedione, 4-butyl-1,2-diphenyl-, Calcium Salt

20. Calcium Bis(4-butyl-5-oxo-1,2-diphenyl-2,5-dihydro-1h-pyrazol-3-olate)

21. Phenylbutazone Calcium [who-dd]

22. Phenylbutazone Calcium Salt [mi]

23. Op-toluenesulfonamide-formaldehyderesin

24. D08363

25. Calcium;4-butyl-5-oxo-1,2-diphenylpyrazol-3-olate

26. Q27288057

27. 3,5-pyrazolidinedione, 4-butyl-1,2-diphenyl-, Ion(1-), Calcium

28. 36298-23-4

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₃₈CaN₄O₄
Molecular Weight	654.8 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	654.2518966 g/mol
Monoisotopic Mass	654.2518966 g/mol
Topological Polar Surface Area	93.2 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	411
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3