Pmc Isochem

CAS 1334513-02-8

Chemistry, 2 End Use API, 17 Related Intermediates

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Also known as: 1334513-02-8, Propan-2-yl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate, Schembl2510990, Amy4182, N-((s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-l-alanine 1-methylethyl ester, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine1-methylethylester

Molecular Formula

C₁₈H₁₇F₅NO₅P

Molecular Weight

453.3 g/mol

InChI Key

MIILDBHEJQLACD-ZJPIPACBSA-N

1 2D Structure

CAS 1334513-02-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30-/m0/s1

2.1.3 InChI Key

MIILDBHEJQLACD-ZJPIPACBSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F

2.1.5 Isomeric SMILES

C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1334513-02-8

2. Propan-2-yl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

3. Schembl2510990

4. Amy4182

5. N-((s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-l-alanine 1-methylethyl Ester

6. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine1-methylethylester

7. Dtxsid301019342

8. Cs-b0630

9. Isopropyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate

10. Zinc95080021

11. Akos025286071

12. Propan-2-yl (2s)-2-{[(s)-

13. Pb11574

14. Pb35955

15. Hy-59121

16. Pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

17. Propan-2-yl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-

18. Isopropyl N-[(s)-(pentafluorophenoxy)(phenoxy)phosphoryl]-l-alaninate

19. (s)-isopropyl 2-(((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-amino)propanoate

20. L-alanine, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphinyl]-, 1-methylethyl Ester

2.3 Create Date

2011-11-07

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₇F₅NO₅P
Molecular Weight	453.3 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	453.07645045 g/mol
Monoisotopic Mass	453.07645045 g/mol
Topological Polar Surface Area	73.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	608
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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PMC Isochem is your partner for smart CDMOs of Intermediates, APIs, & excipients & a catalog of Intermediates & Generic APIs.

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L-Alanine isopropyl ester, HCl

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CAS Number

62062-65-1

End Use API

Sofosbuvir

About the Company

PMC Isochem is a CDMO company acquired by PMC International in 2017. It manufactures cGMP intermediates, ...

PMC Isochem is a CDMO company acquired by PMC International in 2017. It manufactures cGMP intermediates, active pharmaceutical ingredients and functional excipients for pharmaceutical and personal care companies worldwide. Its business includes research, product and process development, pilot-scale, industrial production and regulatory approvals support. It adds value to its clients' intellectual property through constant innovation in manufacturing techniques throughout the product life cycle. PMC Isochem's facilities are located within 60 miles of Paris and are all US FDA-audited plants.