CAS 25383-07-7

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Also known as: 25383-07-7, Fosfomycin phenylethylamine, Fosfomycin (r)-1-phenethylamine, Fosfomycin (r)-1-phenethylamine salt, 50v5rbu89i, Levo-phosphonomycin (r)-1-phenethylamine salt

Molecular Formula

C₁₁H₁₈NO₄P

Molecular Weight

259.24 g/mol

InChI Key

ODALAXKSIBESFV-PXRNWTNJSA-N

FDA UNII

50V5RBU89I

1 2D Structure

CAS 25383-07-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid;(1R)-1-phenylethanamine

2.1.2 InChI

InChI=1S/C8H11N.C3H7O4P/c1-7(9)8-5-3-2-4-6-8;1-2-3(7-2)8(4,5)6/h2-7H,9H2,1H3;2-3H,1H3,(H2,4,5,6)/t7-;2-,3+/m10/s1

2.1.3 InChI Key

ODALAXKSIBESFV-PXRNWTNJSA-N

2.1.4 Canonical SMILES

CC1C(O1)P(=O)(O)O.CC(C1=CC=CC=C1)N

2.1.5 Isomeric SMILES

C[C@H]1[C@H](O1)P(=O)(O)O.C[C@H](C1=CC=CC=C1)N

2.2 Other Identifiers

2.2.1 UNII

50V5RBU89I

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 25383-07-7

2. Fosfomycin Phenylethylamine

3. Fosfomycin (r)-1-phenethylamine

4. Fosfomycin (r)-1-phenethylamine Salt

5. 50v5rbu89i

6. Levo-phosphonomycin (r)-1-phenethylamine Salt

7. [(2r,3s)-3-methyloxiran-2-yl]phosphonic Acid;(1r)-1-phenylethanamine

8. Unii-50v5rbu89i

9. Ec 418-570-8

10. Dtxsid80726231

11. [(2r,3s)-3-methyloxiran-2-yl]phosphonic Acid,(1r)-1-phenylethanamine

12. Akos025311516

13. 3-methyl-2-butene-1-aminehcl

14. (r)-alpha-phenylethylammonium (-)-(1r, 2s)-(1,2-epoxypropyl)phosphonate Monohydrate

15. As-15719

16. Phosphonic Acid, (1,2-epoxypropyl)-, Cis-(-)-, Compd. With (+)-alpha-methylbenzylamine (1:1)

17. Phosphonic Acid, P-((2r,3s)-3-methyl-2-oxiranyl)-, Compd. With (alphar)-alpha-methylbenzenemethanamine (1:1)

18. Cs-0199057

19. E78444

20. 383f077

21. J-015973

22. Q27260828

23. (r)-1-phenylethan-1-amine ((2r,3s)-3-methyloxiran-2-yl)phosphonate

24. [(2r,3s)-3-methyloxiran-2-yl]phosphonic Acid--(1r)-1-phenylethan-1-amine (1/1)

25. Phosphonic Acid, (1,2-epoxypropyl)-, Cis-(-)-, Compd. With (+)-.alpha.-methylbenzylamine (1:1)

26. Phosphonic Acid, P-((2r,3s)-3-methyl-2-oxiranyl)-, Compd. With (.alpha.r)-.alpha.-methylbenzenemethanamine (1:1)

2.4 Create Date

2012-08-06

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₈NO₄P
Molecular Weight	259.24 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	259.09734505 g/mol
Monoisotopic Mass	259.09734505 g/mol
Topological Polar Surface Area	96.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	213
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2