CAS 196597-78-1

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2 End Use APIs
7 Related Intermediates

Chemistry

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Also known as: 196597-78-1, 1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one, 6,7-dihydro-1h-indeno[5,4-b]furan-8(2h)-one, 8h-indeno[5,4-b]furan-8-one, 1,2,6,7-tetrahydro-, A9j5cbd2kt, Mfcd09955085

Molecular Formula

C₁₁H₁₀O₂

Molecular Weight

174.20 g/mol

InChI Key

ZZUIZMWFNOKNLN-UHFFFAOYSA-N

FDA UNII

A9J5CBD2KT

1 2D Structure

CAS 196597-78-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one

2.1.2 InChI

InChI=1S/C11H10O2/c12-9-3-1-7-2-4-10-8(11(7)9)5-6-13-10/h2,4H,1,3,5-6H2

2.1.3 InChI Key

ZZUIZMWFNOKNLN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=O)C2=C1C=CC3=C2CCO3

2.2 Other Identifiers

2.2.1 UNII

A9J5CBD2KT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 196597-78-1

2. 1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one

3. 6,7-dihydro-1h-indeno[5,4-b]furan-8(2h)-one

4. 8h-indeno[5,4-b]furan-8-one, 1,2,6,7-tetrahydro-

5. A9j5cbd2kt

6. Mfcd09955085

7. 1,2,6,7-tetrahydroindeno[5,4-b]furan-8-one

8. 1h,2h,6h,7h,8h-indeno[5,4-b]furan-8-one

9. 1,2,6,7-tetrahydro-8h-indeno(5,4-b)furan-8-one

10. 1,2,6,7-tetrahydro-8h-indeno[5,4-b]-furan-8-one

11. 8h-indeno(5,4-b)furan-8-one, 1,2,6,7-tetrahydro-

12. Ramelteon Impurity 5

13. Unii-a9j5cbd2kt

14. Schembl338965

15. 8h-indeno[5,4-b]furan-8-one,1,2,6,7-tetrahydro-

16. Dtxsid60456529

17. Bcp11938

18. Cs-b0343

19. Zinc22005756

20. Akos005073523

21. Md-0210

22. Am803455

23. Sy029883

24. D5069

25. Ft-0650735

26. 597t781

27. Q-102791

28. Butanedioicacid,2-hydroxy-3-methyl-,diethylester

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀O₂
Molecular Weight	174.20 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	174.068079557 g/mol
Monoisotopic Mass	174.068079557 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	236
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