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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 1177141-67-1, Cki-7 dihydrochloride, Cki 7 dihydrochloride, Cki-7 2hcl, N-(2-aminoethyl)-5-chloro-8-isoquinolinesulfonamide dihydrochloride, N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide;dihydrochloride

Molecular Formula

C₁₁H₁₄Cl₃N₃O₂S

Molecular Weight

358.7 g/mol

InChI Key

JUAVTXYOCISSSL-UHFFFAOYSA-N

1 2D Structure

CKI 7 Dihydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide;dihydrochloride

2.1.2 InChI

InChI=1S/C11H12ClN3O2S.2ClH/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10;;/h1-3,5,7,15H,4,6,13H2;2*1H

2.1.3 InChI Key

JUAVTXYOCISSSL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1177141-67-1

2. Cki-7 Dihydrochloride

3. Cki 7 Dihydrochloride

4. Cki-7 2hcl

5. N-(2-aminoethyl)-5-chloro-8-isoquinolinesulfonamide Dihydrochloride

6. N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide;dihydrochloride

7. Cki7 Dihydrochloride

8. Cki7 2hcl

9. N-(2-aminoethyl)-5-chloroisoquinoline-8-sulphonamide Dihydrochloride

10. Cki 7 2hcl

11. Schembl3974953

12. Akos025142091

13. Cs-w011825

14. Hy-w011109

15. As-75852

16. Bc162796

17. Ft-0661793

18. Cki-7 Dihydrochloride, >=98% (hplc), Solid

19. J-003656

20. N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamidedihydrochloride

2.3 Create Date

2007-06-13

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄Cl₃N₃O₂S
Molecular Weight	358.7 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	356.987231 g/mol
Monoisotopic Mass	356.987231 g/mol
Topological Polar Surface Area	93.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	371
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	3