CAS 14028-68-3

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Also known as: 14028-68-3, 1-carboethoxymethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline, 1-isoquinolineacetic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, ethyl ester, Ethyl (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate, Oprea1_249540, Schembl3382275

Molecular Formula

C₁₅H₂₁NO₄

Molecular Weight

279.33 g/mol

InChI Key

RLUWHGCQILMZMC-UHFFFAOYSA-N

1 2D Structure

CAS 14028-68-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

2.1.2 InChI

InChI=1S/C15H21NO4/c1-4-20-15(17)9-12-11-8-14(19-3)13(18-2)7-10(11)5-6-16-12/h7-8,12,16H,4-6,9H2,1-3H3

2.1.3 InChI Key

RLUWHGCQILMZMC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CC1C2=CC(=C(C=C2CCN1)OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 14028-68-3

2. 1-carboethoxymethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

3. 1-isoquinolineacetic Acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, Ethyl Ester

4. Ethyl (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

5. Oprea1_249540

6. Schembl3382275

7. Dtxsid60456322

8. Act01909

9. Amy14577

10. Ethyl2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

11. Mfcd00185560

12. Akos015843398

13. Ds-11266

14. Cs-0061619

15. Ft-0649355

16. Ft-0771457

17. Ethyl (6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)acetate

18. 1-isoquinolineacetic Acid,1,2,3,4-tetrahydro-6,7-dimethoxy-,ethyl Ester

19. Ethyl [(1s)-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl]acetate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁NO₄
Molecular Weight	279.33 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	56.8
Heavy Atom Count	20
Formal Charge	0
Complexity	323
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1