CAS 171489-59-1

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

CAS 171489-59-1

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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D(+)-Tryptophan

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153-94-6

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Tadalafil

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Established in 2011 and situated in Hangzhou, Zhejiang, China, Hangzhou Longshine Bio-Tech CO., Ltd is de...

Established in 2011 and situated in Hangzhou, Zhejiang, China, Hangzhou Longshine Bio-Tech CO., Ltd is dedicated to providing services for pharmaceutical and chemical products, catering to both export and import markets. The company consists of two primary business departments: the Professional Sourcing/Product Team and the Quality Team. Backed by experienced partners, Longshine has evolved into a trustworthy supplier of high-quality products and received ISO9001:2008 certification in 2017.

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(1R,3R)-9h-pyrido[3,4-b]indole-3-carboxylicacid,1,2,3,4...

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171752-68-4

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Tadalafil

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Jinan Chenghui Shuangda Chemical Co., Ltd is subordinate to Chengchuang Pharmaceutical Group, which is fo...

Jinan Chenghui Shuangda Chemical Co., Ltd is subordinate to Chengchuang Pharmaceutical Group, which is formally established in March, 2002. It is a high-tech enterprise professionally producing pharmaceutical intermediates and fine chemical products inland. The company is located in Chengchuang industrial park, high-tech development district, Ji’nan, the capital city of Shandong Province. It is 1km far from Longitude Ten Road which is the main road of Jinan city, 5km from high way surrounding Ji’nan city and 25km from Yaoqiang airport in Ji’nan. It has superior geographic location and the traffic is very convenient.

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V & V Pharma Industries is a Manufacturer & Exporter of Active Pharmaceutical Ingredients (API's), Pharma...

V & V Pharma Industries is a Manufacturer & Exporter of Active Pharmaceutical Ingredients (API's), Pharmaceutical Intermediates & Specialty Chemicals. V & V Pharma Industries is continuously engaged in the development of emerging technologies in collaboration with many Institutes & industrial centers of excellence. We have worked extensively and developed innovative technologies in the area of APIs intermediates Technology. Our innovative team of chemists has a proven track record in: process development, process optimization and scale-up.

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