CAS 77497-97-3

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Also known as: 77497-97-3, 7o3f0js1zo, (s)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylic acid benzyl ester ptsa salt, (s)-3-benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium 4-methylbenzenesulfonate, Benzyl (3s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid, 3-benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium tosylate, (s)-

Molecular Formula

C₂₄H₂₅NO₅S

Molecular Weight

439.5 g/mol

InChI Key

PSMBIFNNFMRIMV-NTISSMGPSA-N

FDA UNII

7O3F0JS1ZO

1 2D Structure

CAS 77497-97-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

2.1.3 InChI Key

PSMBIFNNFMRIMV-NTISSMGPSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1C(NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H](NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

7O3F0JS1ZO

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 77497-97-3

2. 7o3f0js1zo

3. (s)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylic Acid Benzyl Ester Ptsa Salt

4. (s)-3-benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium 4-methylbenzenesulfonate

5. Benzyl (3s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic Acid

6. 3-benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium Tosylate, (s)-

7. Mfcd00799478

8. Unii-7o3f0js1zo

9. Ec 406-960-0

10. Schembl9763993

11. Akos027256636

12. Cs-w011603

13. Benzyl(s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylatep-toluenesulfonicacidsalt

14. As-31057

15. 497b973

16. A839116

17. Benzyl (s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate Tosylate

18. (s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid Benzyl Ester Tosylate

19. Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate Tosylate

20. (s)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic Acid Benzyl Ester;

21. Benzyl (3s)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate 4-methylbenzenesulfonate (1:1)

22. Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylate P-toluenesulfonic Acid Salt

23. 3-isoquinolinecarboxylic Acid, 1,2,3,4-tetrahydro-, Phenylmethyl Ester, (3s)-, 4-methylbenzenesulfonate (1:1)

24. Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate P-toluenesulfonic Acid Salt (h-tic-obn.tsoh)

25. Benzyl (s)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate P-toluenesulfonic Acid Salt, 97%

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₅NO₅S
Molecular Weight	439.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	439.14534407 g/mol
Monoisotopic Mass	439.14534407 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	531
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2