Pmc Isochem

CAS 1256387-87-7

Chemistry, 2 End Use API, 20 Related Intermediates

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Also known as: 1256387-87-7, (1r,3s,4s)-2-tert-butyl-3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate, (2-((1r,3s,4s)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1h-benzo[d]imidazol-6-yl)boronic acid pinacol ester, Tert-butyl (1r,3s,4s)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate, Schembl2707680, Cs-m3581

Molecular Formula

C₂₄H₃₄BN₃O₄

Molecular Weight

439.4 g/mol

InChI Key

MYPUONINDNZBTH-GMBSWORKSA-N

1 2D Structure

CAS 1256387-87-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

2.1.2 InChI

InChI=1S/C24H34BN3O4/c1-22(2,3)30-21(29)28-16-10-8-14(12-16)19(28)20-26-17-11-9-15(13-18(17)27-20)25-31-23(4,5)24(6,7)32-25/h9,11,13-14,16,19H,8,10,12H2,1-7H3,(H,26,27)/t14-,16+,19-/m0/s1

2.1.3 InChI Key

MYPUONINDNZBTH-GMBSWORKSA-N

2.1.4 Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=C(N3)C4C5CCC(C5)N4C(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=C(N3)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1256387-87-7

2. (1r,3s,4s)-2-tert-butyl-3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

3. (2-((1r,3s,4s)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1h-benzo[d]imidazol-6-yl)boronic Acid Pinacol Ester

4. Tert-butyl (1r,3s,4s)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

5. Schembl2707680

6. Cs-m3581

7. Mfcd28386938

8. Akos027254314

9. Akos032949634

10. Zinc203685402

11. 2-azabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-, 1,1-dimethylethyl Ester, (1r,3s,4s)-

12. Ac-28974

13. Ds-10372

14. Tert-butyl (1s,2s,4r)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-3-azabicyclo[2.2.1]heptane-3-carboxylate

15. F30001

16. 1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

17. (1r,3s,4s)-tert-butyl3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

18. (1r,3s,4s)-tert-butyl3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

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

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₄BN₃O₄
Molecular Weight	439.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	439.2642367 g/mol
Monoisotopic Mass	439.2642367 g/mol
Topological Polar Surface Area	76.7 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	738
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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CAS Number

74761-42-5

End Use API

Ledipasvir

About the Company

PMC Isochem is a CDMO company acquired by PMC International in 2017. It manufactures cGMP intermediates, ...

PMC Isochem is a CDMO company acquired by PMC International in 2017. It manufactures cGMP intermediates, active pharmaceutical ingredients and functional excipients for pharmaceutical and personal care companies worldwide. Its business includes research, product and process development, pilot-scale, industrial production and regulatory approvals support. It adds value to its clients' intellectual property through constant innovation in manufacturing techniques throughout the product life cycle. PMC Isochem's facilities are located within 60 miles of Paris and are all US FDA-audited plants.