Porton Pharma Solutions

CAS 241479-74-3

Chemistry, 4 End Use API, 22 Related Intermediates

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Also known as: 241479-74-3, Isavuconazole impurity 6, (2s,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile, (alphas,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanenitrile, Schembl1656831, Dtxsid401129526

Molecular Formula

C₁₃H₁₂F₂N₄O

Molecular Weight

278.26 g/mol

InChI Key

SYSUFNUKZJVPBI-TVQRCGJNSA-N

1 2D Structure

CAS 241479-74-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile

2.1.2 InChI

InChI=1S/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-4-10(14)2-3-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/m0/s1

2.1.3 InChI Key

SYSUFNUKZJVPBI-TVQRCGJNSA-N

2.1.4 Canonical SMILES

CC(C#N)C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O

2.1.5 Isomeric SMILES

C[C@@H](C#N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 241479-74-3

2. Isavuconazole Impurity 6

3. (2s,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile

4. (alphas,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanenitrile

5. Schembl1656831

6. Dtxsid401129526

7. 1286729-93-8

8. Cs-z0013

9. Mfcd28411477

10. Zinc81956485

11. Akos027250773

12. Ds-9076

13. Ac-31068

14. Cs-0012464

15. A854829

16. (2s,3r)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyronitrile

17. 3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyronitrile

18. Rel-(2r,3s)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)butanenitrile

2.3 Create Date

2011-10-03

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂F₂N₄O
Molecular Weight	278.26 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	278.09791734 g/mol
Monoisotopic Mass	278.09791734 g/mol
Topological Polar Surface Area	74.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	388
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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CAS Number

338990-31-1

End Use API

Isavuconazonium Sulfate

About the Company

Porton Pharma Solutions Ltd. was founded in 2005, & the company's stock was successfully listed in Shenzh...

Porton Pharma Solutions Ltd. was founded in 2005, & the company's stock was successfully listed in Shenzhen Stock Exchange in 2014. Our R&D, manufacturing & operation facilities are located in China, Slovenia, the US, Belgium, Switzerland, Denmark, with more than 6000 employees worldwide. Porton leads the way with its excellent CDMO services, but also supplies APIs & intermediates for the treatment of critical diseases such as HIV/AIDS, diabetes, cancer, & influenza. Our Process Technology Centers & WHO/USFDA/EMA/PDMA/NMPA-inspected Facilities feature state-of-the-art equipment, highly flexible cGMP-compliant production assets.