CAS 72578-71-3

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BUILDING BLOCK

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2 End Use APIs
2 Related Intermediates

Chemistry

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Also known as: 72578-71-3, Ifosfamide acylate, 2'-oxo ifosfamide, 119670-13-2, Sd8lx239cl, 2-chloro-1-[2-(2-chloroethylamino)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]ethanone

Molecular Formula

C₇H₁₃Cl₂N₂O₃P

Molecular Weight

275.07 g/mol

InChI Key

KJRISYCCYWZCOF-UHFFFAOYSA-N

FDA UNII

SD8LX239CL

1 2D Structure

CAS 72578-71-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-1-[2-(2-chloroethylamino)-2-oxo-1,3,25-oxazaphosphinan-3-yl]ethanone

2.1.2 InChI

InChI=1S/C7H13Cl2N2O3P/c8-2-3-10-15(13)11(7(12)6-9)4-1-5-14-15/h1-6H2,(H,10,13)

2.1.3 InChI Key

KJRISYCCYWZCOF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(P(=O)(OC1)NCCCl)C(=O)CCl

2.2 Other Identifiers

2.2.1 UNII

SD8LX239CL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 72578-71-3

2. Ifosfamide Acylate

3. 2'-oxo Ifosfamide

4. 119670-13-2

5. Sd8lx239cl

6. 2-chloro-1-[2-(2-chloroethylamino)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]ethanone

7. 2h-1,3,2-oxazaphosphorin-2-amine,3-(chloroacetyl)-n-(2-chloroethyl)tetrahydro-, 2-oxide, (r)-

8. 2-chloro-1-(2-((2-chloroethyl)amino)-2-oxido-1,3,2-oxazaphosphinan-3-yl)ethan-1-one

9. 2-chloro-1-(2-((2-chloroethyl)amino)dihydro-2-oxido-2h-1,3,2-oxazaphosphorin-3(4h)-yl)ethanone

10. Ethanone, 2-chloro-1-(2-((2-chloroethyl)amino)dihydro-2-oxido-2h-1,3,2-oxazaphosphorin-3(4h)-yl)-

11. Starbld0039856

12. Unii-sd8lx239cl

13. Ifosfamide Acylation Objects

14. Schembl7593141

15. Akos015895964

16. 3-(chloroacetyl)-n-(2-chloroethyl)tetrahydro-2h-1,3,2-oxazaphosphorin-2-amine 2-oxide

17. 2 Inverted Exclamation Mark -oxo Ifosfamide

18. Ft-0653131

19. Ft-0673373

20. 578c713

21. A837567

22. J-004172

23. 2-chloro-1-[2-(2-chloroethylamino)-2-oxo-1,3,2$l^{5}-oxazaphosphorinan-3-yl]ethanone

24. 2-chloro-1-[2-(2-chloroethylamino)-2-oxo-1,3,2?^{5}-oxazaphosphinan-3-yl]ethanone

25. 3-(2-chloroacetyl)-2-[(2-chloroethyl)amino]-1,3,2

26. E?-oxazaphosphinan-2-one

27. 2-chloranyl-1-[2-(2-chloroethylamino)-2-oxidanylidene-1,3,2$l^{5}-oxazaphosphinan-3-yl]ethanone

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃Cl₂N₂O₃P
Molecular Weight	275.07 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	274.0040847 g/mol
Monoisotopic Mass	274.0040847 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	277
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1