CAS 100331-89-3

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2 End Use APIs
8 Related Intermediates

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Also known as: 100331-89-3, 1-(8-(benzyloxy)-2-hydroxyquinolin-5-yl)-2-bromoethanone, 8-(benzyloxy)-5-(2-bromoacetyl)quinolin-2(1h)-one, 8-benzyloxy-5-(2-bromo-acetyl)-1h-quinolin-2-one, 5-(2-bromoacetyl)-8-phenylmethoxy-1h-quinolin-2-one, 8-benzyloxy-5-(2-bromoacetyl)-2(1h)-quinolinone

Molecular Formula

C₁₈H₁₄BrNO₃

Molecular Weight

372.2 g/mol

InChI Key

RVHSDLUBNZBRMH-UHFFFAOYSA-N

1 2D Structure

CAS 100331-89-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2-bromoacetyl)-8-phenylmethoxy-1H-quinolin-2-one

2.1.2 InChI

InChI=1S/C18H14BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,22)

2.1.3 InChI Key

RVHSDLUBNZBRMH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC2=C3C(=C(C=C2)C(=O)CBr)C=CC(=O)N3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 100331-89-3

2. 1-(8-(benzyloxy)-2-hydroxyquinolin-5-yl)-2-bromoethanone

3. 8-(benzyloxy)-5-(2-bromoacetyl)quinolin-2(1h)-one

4. 8-benzyloxy-5-(2-bromo-acetyl)-1h-quinolin-2-one

5. 5-(2-bromoacetyl)-8-phenylmethoxy-1h-quinolin-2-one

6. 8-benzyloxy-5-(2-bromoacetyl)-2(1h)-quinolinone

7. 2(1h)-quinolinone, 5-(bromoacetyl)-8-(phenylmethoxy)-

8. 8-benzyloxy-5-bromoacetylcarbostyril

9. 1-[8-(benzyloxy)-2-hydroxyquinolin-5-yl]-2-bromoethanone

10. 5-bromoacetyl-8-benzyloxycarbostyril

11. Schembl99439

12. 8-(benzyloxy)-5-(bromoacetyl)quinolin-2(1h)-one

13. Dtxsid50470330

14. Act04908

15. Bcp22356

16. Mfcd09025318

17. Zinc15442646

18. Akos015920361

19. Akos025214116

20. Sb73046

21. Ac-24608

22. Db-004389

23. Cs-0100873

24. Ft-0630054

25. 8-benzyloxy-5-(2-bromoacetyl)quinolin-2(1h)-one

26. 8-benzyloxy 5-(2-bromoacetyl)-1h-quinolin-2-one

27. 8-benzyloxy-5-(2-bromoacetyl)quinoline-2(1h)-one

28. J-000105

29. J-519371

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄BrNO₃
Molecular Weight	372.2 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	371.01571 g/mol
Monoisotopic Mass	371.01571 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	473
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