CAS 1256387-74-2

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Also known as: 1256387-74-2, (1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate, Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate, Tert-butyl (1s,2s,4r)-2-(6-bromo-1h-benzimidazol-2-yl)-3-azabicyclo[2.2.1]heptane-3-carboxylate, 2-azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1h-benzimidazol-2-yl)-, 1,1-dimethylethyl ester,(1r,3s,4s)-, Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-1,3-benzodiazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

Molecular Formula

C₁₈H₂₂BrN₃O₂

Molecular Weight

392.3 g/mol

InChI Key

IODPTNKFQCJTSI-NVBFEUDRSA-N

1 2D Structure

CAS 1256387-74-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

2.1.2 InChI

InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)/t10-,12+,15-/m0/s1

2.1.3 InChI Key

IODPTNKFQCJTSI-NVBFEUDRSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1C2CCC(C2)C1C3=NC4=C(N3)C=C(C=C4)Br

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C3=NC4=C(N3)C=C(C=C4)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1256387-74-2

2. (1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

3. Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

4. Tert-butyl (1s,2s,4r)-2-(6-bromo-1h-benzimidazol-2-yl)-3-azabicyclo[2.2.1]heptane-3-carboxylate

5. 2-azabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-(6-bromo-1h-benzimidazol-2-yl)-, 1,1-dimethylethyl Ester,(1r,3s,4s)-

6. Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-1,3-benzodiazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

7. Schembl2706598

8. Dtxsid701105995

9. Amy12348

10. Cs-m3715

11. Mfcd28386937

12. Akos032949633

13. Zinc141081066

14. Ac-28972

15. Ds-19151

16. I11839

17. A854742

18. (1r,3 S,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

19. (1r,3s,4s)-3-(6-bromo-1h-benzoimidazole-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic Acid=tert-butyl Ester

20. (1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-aza-bicyclo[2.2.1]heptane-2-carboxylate;(1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

21. (1r,3s,4s)-tert-butyl3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

22. 2-azabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-(6-bromo-1h-benzimidazol-2-yl)-, 1,1-dimethylethyl Ester, (1r,3s,4s)-

23. Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂BrN₃O₂
Molecular Weight	392.3 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	391.08954 g/mol
Monoisotopic Mass	391.08954 g/mol
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	509
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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