Scinvapharma

137982-91-3

Chemistry, 1 End Use API, 7 Related Intermediates

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Also known as: 137982-91-3, 7-chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5h-1-benzazepin-5-one, 7-chloro-1-(2-methyl-4-nitrobenzoyl)-3,4-dihydro-2h-1-benzazepin-5-one, 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine, Tolvaptan intermediate 3, Ewb5qj6p82

Molecular Formula

C₁₈H₁₅ClN₂O₄

Molecular Weight

358.8 g/mol

InChI Key

NNCRQBJNAGEBDM-UHFFFAOYSA-N

FDA UNII

EWB5QJ6P82

1 2D Structure

137982-91-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-chloro-1-(2-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one

2.1.2 InChI

InChI=1S/C18H15ClN2O4/c1-11-9-13(21(24)25)5-6-14(11)18(23)20-8-2-3-17(22)15-10-12(19)4-7-16(15)20/h4-7,9-10H,2-3,8H2,1H3

2.1.3 InChI Key

NNCRQBJNAGEBDM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)N2CCCC(=O)C3=C2C=CC(=C3)Cl

2.2 Other Identifiers

2.2.1 UNII

EWB5QJ6P82

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 137982-91-3

2. 7-chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5h-1-benzazepin-5-one

3. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-3,4-dihydro-2h-1-benzazepin-5-one

4. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine

5. Tolvaptan Intermediate 3

6. Ewb5qj6p82

7. Schembl1291539

8. Dtxsid50599035

9. Akos016005025

10. Ac-25522

11. Bs-49737

12. Ft-0696491

13. E83841

14. 1-(2-methyl-4-nitrobenzoyl)-7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one

15. 5h-1-benzazepin-5-one, 7-chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-

16. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-1,2,3,4-tetrahydro-5h-1-benzazepin-5-one

17. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5+tetrahydro-1h-1-benzazepine

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₅ClN₂O₄
Molecular Weight	358.8 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.2
Heavy Atom Count	25
Formal Charge	0
Complexity	550
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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1-(4-amino-2-methylbenzoyl)-7- chloro-1,2,3,4-tetrahydr...

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CAS Number

137977-97-0

End Use API

Tolvaptan

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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