CAS 127199-27-3

Chemistry, 1 End Use API, 5 Related Intermediates

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Also known as: 127199-27-3, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid, 3-quinolinecarboxylic acid, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, Schembl500581

Molecular Formula

C₁₃H₇ClF₃NO₃

Molecular Weight

317.65 g/mol

InChI Key

HYNVUCYYHOBXLB-POYBYMJQSA-N

1 2D Structure

CAS 127199-27-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

2.1.2 InChI

InChI=1S/C13H7ClF3NO3/c14-9-10(17)7(16)1-4-11(9)18(8-2-6(8)15)3-5(12(4)19)13(20)21/h1,3,6,8H,2H2,(H,20,21)/t6-,8+/m0/s1

2.1.3 InChI Key

HYNVUCYYHOBXLB-POYBYMJQSA-N

2.1.4 Canonical SMILES

C1C(C1F)N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)F)F)C(=O)O

2.1.5 Isomeric SMILES

C1[C@H]([C@H]1F)N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)F)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 127199-27-3

2. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid

3. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic Acid

4. 3-quinolinecarboxylic Acid, 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-

5. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid

6. Schembl500581

7. Ampd00255

8. Dtxsid50440139

9. Mfcd23701744

10. Zinc38882627

11. Akos016012124

12. Am85537

13. Ds-2831

14. 8-chloro-6,7-difluoro-1-((1r,2s)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylicacid

15. Cs-0157870

16. C72132

17. A854851

18. 8-chloro-6,7-difluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₇ClF₃NO₃
Molecular Weight	317.65 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	317.0066553 g/mol
Monoisotopic Mass	317.0066553 g/mol
Topological Polar Surface Area	57.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	529
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

127199-27-3

Intermediate Name

8-Chloro-6,7-difluoro-1-((1R,2S)-2-...

About the Company

Beijing Zhongshuo Pharmaceutical Technology Development Co., Ltd. (BJ Zhongshuo) was established in 2001....

Beijing Zhongshuo Pharmaceutical Technology Development Co., Ltd. (BJ Zhongshuo) was established in 2001. It came from a subsidiary company of China National Pharmaceutical Industry Company affiliated to China National Pharmaceutical Group (CNPIC). BJ Zhongshuo runs a medicine R&D centre in Beijing Economic-Technological Development Area with over 20 experienced specialists and a batch of advanced equipment for experiment and detection. The centre deals with the R&D for innovated drugs and Generic drugs as well as the optimization and improvement on exiting products. The R&D centre is now able to deal with 10-15 new products per year.

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