CAS 1911578-98-7

Chemistry, 2 End Use API, 22 Related Intermediates

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Also known as: 1911578-98-7, 2-ethylbutyl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl ester, 2-ethylbutyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate, 1673560-19-4, Mfcd30803468

Molecular Formula

C₂₁H₂₃F₅NO₅P

Molecular Weight

495.4 g/mol

InChI Key

NQSOMRSHXPZDCC-HHSZUNSFSA-N

1 2D Structure

CAS 1911578-98-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H23F5NO5P/c1-4-13(5-2)11-30-21(28)12(3)27-33(29,31-14-9-7-6-8-10-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-10,12-13H,4-5,11H2,1-3H3,(H,27,29)/t12-,33?/m0/s1

2.1.3 InChI Key

NQSOMRSHXPZDCC-HHSZUNSFSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CCC(CC)COC(=O)[C@H](C)NP(=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. 1911578-98-7

2. 2-ethylbutyl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

3. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl Ester

4. 2-ethylbutyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate

5. 1673560-19-4

6. Mfcd30803468

7. Schembl16554181

8. 2-ethylbutyl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

9. (s)-2-ethylbutyl 2-(((r)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

10. 1911578-99-8

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃F₅NO₅P
Molecular Weight	495.4 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	495.12340064 g/mol
Monoisotopic Mass	495.12340064 g/mol
Topological Polar Surface Area	73.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	651
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

1911578-98-7

End Use API

Remdesivir

About the Company

Shandong Chenghui Shuangda Pharmaceutical Co., Ltd. is specialized in R&D and production of APIs and adva...

Shandong Chenghui Shuangda Pharmaceutical Co., Ltd. is specialized in R&D and production of APIs and advanced intermediates. With 22 years of production experience,the company has 6 workshops and 9 production lines which has 100t/month production capacity.The company is committed to maintain the standards with continuous improvements to the current standards throughout the product lifecycle.The main products include local anesthetic drugs, antiviral drugs, cardiovascular and cerebrovascular drugs, antitumor drugs, gastrointestinal drugs, diabetic drugs, veterinary drugs, and CDMO products.

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L-Alanine, N-[(S)-(2,3,4,5,6-pentafluorophenoxy)phenoxy...

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CAS Number

1911578-98-7

End Use API

Remdesivir

About the Company

Aragen is a trusted R&D and manufacturing partner to the global life sciences industry. From concept to c...

Aragen is a trusted R&D and manufacturing partner to the global life sciences industry. From concept to commercial, we transform your ideas into solutions for better health. Whether large pharma or biotech, an agrochemical or animal health company, we provide you global resources and proven capabilities at every stage of the biopharma lifecycle, in small and large molecules. Our ability to offer end-to-end solutions or support standalone programs is underpinned by an innovation mindset, enabling technologies, and a partnership approach to every engagement.

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