Chloropretadalafil

Chemistry, 3 End Use API, 3 Related Intermediates

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Also known as: 171489-59-1, (1r,3r)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate, 171596-58-0, 1p8ita120m, Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate, (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic acid methyl ester

Molecular Formula

C₂₂H₁₉ClN₂O₅

Molecular Weight

426.8 g/mol

InChI Key

JUKHNCNDFOAFLT-IIBYNOLFSA-N

FDA UNII

1P8ITA120M

1 2D Structure

Chloropretadalafil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

2.1.2 InChI

InChI=1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1

2.1.3 InChI Key

JUKHNCNDFOAFLT-IIBYNOLFSA-N

2.1.4 Canonical SMILES

COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25

2.1.5 Isomeric SMILES

COC(=O)[C@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25

2.2 Other Identifiers

2.2.1 UNII

1P8ITA120M

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylic Acid Methyl Ester

2.3.2 Depositor-Supplied Synonyms

1. 171489-59-1

2. (1r,3r)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

3. 171596-58-0

4. 1p8ita120m

5. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

6. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

7. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylate

8. (1r,3r)-methyl-1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate

9. (1r,3r)-methyl-1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole

10. Chloropretadalafil (methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido-[3,4-b]indole-3-carboxylate)

11. Unii-1p8ita120m

12. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indole-3-carboxylic Acid Methyl Ester

13. Methyl (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

14. (chloropretadalafil)

15. (1r,3r)-1-benzo[1,3]dioxol-5-yl-2-(2-chloro-acetyl)-2,3,4,9-tetrahydro-1h-beta-carboline-3-carboxylic Acid Methyl Ester

16. Schembl1420267

17. Dtxsid501102383

18. Dtxsid601347683

19. Mfcd04973633

20. Zinc22009326

21. Akos016004723

22. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

23. Ac-26315

24. As-35030

25. C3623

26. Cs-0150934

27. J-500466

28. Q27252711

29. (1r)-1beta-(1,3-benzodioxole-5-yl)-2-(chloroacetyl)-1,2,3,4-tetrahydro-beta-carboline-3beta-carboxylic Acid Methyl Ester

30. (1r,3r)-1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylic Acid Methy Ester

31. (1r,3r)-methyl1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate

32. (1r,3r)-methyl1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

33. (1s,3s)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,4a,9,9a-hexahydro-1h-pyrido[3,4-b]indole-3-carboxylate

34. 1h-pyrido(3,4-b)indole-3-carboxylic Acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, Methyl Ester, (1r,3r)-

35. 1h-pyrido(3,4-b)indole-3-carboxylic Acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, Methyl Ester, (1r-cis)-

36. 1h-pyrido[3,4-b]indole-3-carboxylic Acid, 1-(1,3-benzodioxol-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-, Methyl Ester, (1r,3r)-rel-

37. Methyl (1r,3r)-1-(1,3-benzodioxo1-5-yl)-2-(chloroacetyl)-2,3,4,9-tetrahydro-1h-pyrido[3,4-b]indole-3-carboxylate

38. Methyl (1r,3r)-1-(2h-1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylate

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₉ClN₂O₅
Molecular Weight	426.8 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	426.0982494 g/mol
Monoisotopic Mass	426.0982494 g/mol
Topological Polar Surface Area	80.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	678
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

171489-59-1

Intermediate Name

1,2,3,4-Tetrhydro-2-chloroacetyl-1-...

About the Company

TEXLAB INDUSTRIES was established in 1971, manufacturing & trading related business. TEXLAB INDUSTRIES - ...

TEXLAB INDUSTRIES was established in 1971, manufacturing & trading related business. TEXLAB INDUSTRIES - company launched by Late Shree AMBALAL MISTRY for local and global region with the name of TEXLAB INDUSTRIES with various equipments for Textile Laboratory Testing Equipments in the field of textile testing services and also in textile laboratory processing in terms of manufacturing & trading in the day to day market. To begin with we started mfg. of textile testing equipments like Wrap Reel, Twist Tester, Lea Strength Tester, Yarn Appearance Board Winding Machine & Tensile Testers etc.

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171489-59-1

Intermediate Name

(1R,3R)-methyl 1-(benzo[d][1,3] dio...

About the Company

Scinva is a startup dedicated to offering high-quality products and services, providing a comprehensive r...

Scinva is a startup dedicated to offering high-quality products and services, providing a comprehensive range of services from custom synthesis to the trade of innovative chemicals, intermediates, nutraceuticals, and excipients. Recognizing the evolving landscape of the chemical industry, Scinva focuses on the development, sourcing, and commercialization of novel products. The company aims to explore new areas and address niche markets, providing superior solutions and enhancing productivity throughout the product development cycle for its partners.

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Tadalafil

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Srini Pharmaceuticals Pvt. Ltd., was established in 1995. USFDA, TGA and KFDA approved fully integrated g...

Srini Pharmaceuticals Pvt. Ltd., was established in 1995. USFDA, TGA and KFDA approved fully integrated global pharmaceutical company, located just about 60 KM's away from the Pharma Capital of India, Hyderabad. Our manufacturing facility has five fully equipped production blocks with most efficient functional utilities with multiple clean rooms having the ability to produce 10 API's at a time, supported by central quality control laborites with all sophisticated instruments by maintaining complete QMS.

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