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Also known as: 851784-82-2, 2-[(tert-butoxy)carbonyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid, 5,7-dichloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1h-isoquinoline-6-carboxylic acid, 2-boc-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid, Mfcd22370640, Schembl4546560
Molecular Formula
C15H17Cl2NO4
Molecular Weight
346.2  g/mol
InChI Key
JXBQRXIJBFUZMR-UHFFFAOYSA-N

CAS 851784-82-2
1 2D Structure

CAS 851784-82-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5,7-dichloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
2.1.2 InChI
InChI=1S/C15H17Cl2NO4/c1-15(2,3)22-14(21)18-5-4-9-8(7-18)6-10(16)11(12(9)17)13(19)20/h6H,4-5,7H2,1-3H3,(H,19,20)
2.1.3 InChI Key
JXBQRXIJBFUZMR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2=C(C(=C(C=C2C1)Cl)C(=O)O)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 851784-82-2

2. 2-[(tert-butoxy)carbonyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic Acid

3. 5,7-dichloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1h-isoquinoline-6-carboxylic Acid

4. 2-boc-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic Acid

5. Mfcd22370640

6. Schembl4546560

7. Amy3354

8. Bcp16993

9. Bjb78482

10. Akos026674290

11. Zinc137764711

12. Ds-9856

13. Sb73983

14. Ac-30963

15. Sy078730

16. Db-098239

17. Cs-0040711

18. Ft-0700787

19. Ft-0700788

20. Ft-0700790

21. P15960

22. A863665

23. 2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylicacid

24. 5,7-dichloro-3,4-dihydro-2,6(1h)-isoquinolinedicarboxylic Acid 2-(1,1-dimethylethyl) Ester

2.3 Create Date
2009-12-22
3 Chemical and Physical Properties
Molecular Weight 346.2 g/mol
Molecular Formula C15H17Cl2NO4
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass345.0534634 g/mol
Monoisotopic Mass345.0534634 g/mol
Topological Polar Surface Area66.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity451
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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