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CAS 654655-69-3 manufacturers and suppliers on PharmaCompass

PharmaCompass
4CH-010983
Also known as: 654655-69-3, Quinoline, 6-bromo-2-methoxy-3-(phenylmethyl)-, 6-bromo-2-methoxy-3-benzylquinoline, Mfcd22493488, 3-benzyl-6-bromo-2-methoxy-quinoline, Schembl296886
Molecular Formula
C17H14BrNO
Molecular Weight
328.2  g/mol
InChI Key
WMFHVNYOCKTDMX-UHFFFAOYSA-N

1 2D Structure

4CH-010983

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-benzyl-6-bromo-2-methoxyquinoline
2.1.2 InChI
InChI=1S/C17H14BrNO/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17/h2-8,10-11H,9H2,1H3
2.1.3 InChI Key
WMFHVNYOCKTDMX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C2C=C(C=CC2=N1)Br)CC3=CC=CC=C3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 654655-69-3

2. Quinoline, 6-bromo-2-methoxy-3-(phenylmethyl)-

3. 6-bromo-2-methoxy-3-benzylquinoline

4. Mfcd22493488

5. 3-benzyl-6-bromo-2-methoxy-quinoline

6. Schembl296886

7. Amy457

8. Dtxsid90470319

9. Bcp07764

10. 2-methoxy-3-benzyl-6-bromoquinoline

11. Zinc38214180

12. Akos016003561

13. Ds-2432

14. Ac-28386

15. Sy105538

16. Cs-0009939

17. A851590

18. F9995-2406

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 328.2 g/mol
Molecular Formula C17H14BrNO
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass327.02588 g/mol
Monoisotopic Mass327.02588 g/mol
Topological Polar Surface Area22.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity305
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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