CAS 4803-74-1

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5 Suppliers, 5 End Use APIs, 27 Related Intermediates

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5 End Use APIs
27 Related Intermediates

Chemistry

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Also known as: 4803-74-1, 5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1h-inden-1-one, (2e)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3h-inden-1-one, 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone (donepezil impurity), 1h-inden-1-one,2,3-dihydro-5,6-dimethoxy-2-(4-pyridinylmethylene)-, 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone

Molecular Formula

C₁₇H₁₅NO₃

Molecular Weight

281.30 g/mol

InChI Key

SUVQWDLUAIFZKM-NTUHNPAUSA-N

1 2D Structure

CAS 4803-74-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

2.1.2 InChI

InChI=1S/C17H15NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h3-7,9-10H,8H2,1-2H3/b13-7+

2.1.3 InChI Key

SUVQWDLUAIFZKM-NTUHNPAUSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C(=C1)CC(=CC3=CC=NC=C3)C2=O)OC

2.1.5 Isomeric SMILES

COC1=C(C=C2C(=C1)C/C(=C\C3=CC=NC=C3)/C2=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4803-74-1

2. 5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1h-inden-1-one

3. (2e)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3h-inden-1-one

4. 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone (donepezil Impurity)

5. 1h-inden-1-one,2,3-dihydro-5,6-dimethoxy-2-(4-pyridinylmethylene)-

6. 5,6-dimethoxy-2-(4-pyridylmethylene)-1-indanone

7. Mfcd08458868

8. 5,6-dimethoxy-2-[(4-pyridyl)methylene]-1-indanone

9. 5,6-dimethoxy-2-[(4-pyridyl)methylene]indan-1-one

10. Dtxsid30468795

11. Act04783

12. Zinc22001732

13. Akos015889314

14. Ac-4723

15. As-12616

16. Cs-0150560

17. P16891

18. 803d741

19. Q-100520

20. 5,6-dimethoxy-2-(pyridine-4-yl)methylene-indan-1-o Ne

21. (2e)-5,6-dimethoxy-2,3-dihydro-2-(4-pyridinylmethylene)-1h-indene-1-one

22. (2e)-5,6-dimethoxy-2-[(pyridin-4-yl)methylidene]-2,3-dihydro-1h-inden-1-one

23. (e)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)- 2,3-dihydro-1h-inden-1-one

24. (e)-5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1h-inden-1-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₅NO₃
Molecular Weight	281.30 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	281.10519334 g/mol
Monoisotopic Mass	281.10519334 g/mol
Topological Polar Surface Area	48.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	414
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1