CAS 851784-82-2

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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

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 Formula	C₁₅H₁₇Cl₂NO₄
Molecular Weight	346.2 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	345.0534634 g/mol
Monoisotopic Mass	345.0534634 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	451
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