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2D Structure
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

2D Structure

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 Weight 654.8 g/mol
Molecular Formula C38H38CaN4O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass654.2518966 g/mol
Monoisotopic Mass654.2518966 g/mol
Topological Polar Surface Area93.2 Ų
Heavy Atom Count47
Formal Charge0
Complexity411
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3