CAS 4964-71-0

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

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Also known as: 4964-71-0, 5-bromo-quinoline, Quinoline, 5-bromo-, Mfcd00234481, 5-bromooquinoline, 5-bromo quinoline

Molecular Formula

C₉H₆BrN

Molecular Weight

208.05 g/mol

InChI Key

CHODTZCXWXCALP-UHFFFAOYSA-N

1 2D Structure

CAS 4964-71-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromoquinoline

2.1.2 InChI

InChI=1S/C9H6BrN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H

2.1.3 InChI Key

CHODTZCXWXCALP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=CC=N2)C(=C1)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4964-71-0

2. 5-bromo-quinoline

3. Quinoline, 5-bromo-

4. Mfcd00234481

5. 5-bromooquinoline

6. 5-bromo Quinoline

7. 5-bromoquinolline

8. 5-bromoquinoline, 97%

9. Schembl428159

10. Dtxsid10355790

11. Zinc331139

12. Act08239

13. Bbl020682

14. Stk893372

15. Akos001476966

16. Ab05240

17. Ac-1259

18. Cs-w002559

19. Ps-6094

20. Sy001017

21. Db-006997

22. Am20061831

23. B3078

24. Ft-0600550

25. A24756

26. 964b710

27. Ac-907/25004860

28. W-202876

29. Q27455212

30. 4xh

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₆BrN
Molecular Weight	208.05 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	206.96836 g/mol
Monoisotopic Mass	206.96836 g/mol
Topological Polar Surface Area	12.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	138
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

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