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4CH-021901

Chemistry, 5 End Use API, 16 Related Intermediates

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Also known as: 57280-22-5, 4,4-dimethyl-3,5,8-trioxabic-yclo[5,1,0]octane, Mfcd16621162, 4,4-dimethyl-3,5,8-trioxabicyclo(5.1.0)octane, 4,4-dimethyl-3,5,8-trioxabicyclo-[5.1.0]-octane, Ec 421-750-9

Molecular Formula

C₇H₁₂O₃

Molecular Weight

144.17 g/mol

InChI Key

GEKNCWQQNMEIMS-UHFFFAOYSA-N

1 2D Structure

4CH-021901

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane

2.1.2 InChI

InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3

2.1.3 InChI Key

GEKNCWQQNMEIMS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(OCC2C(O2)CO1)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 57280-22-5

2. 4,4-dimethyl-3,5,8-trioxabic-yclo[5,1,0]octane

3. Mfcd16621162

4. 4,4-dimethyl-3,5,8-trioxabicyclo(5.1.0)octane

5. 4,4-dimethyl-3,5,8-trioxabicyclo-[5.1.0]-octane

6. Ec 421-750-9

7. 4,4-dimethyl-3,5,8-trioxabicyclo[5,1,0]octane

8. Schembl1223255

9. Amy5474

10. Dtxsid10972789

11. Bcp17091

12. Cs1776

13. Akos016007973

14. Sb40516

15. Ac-26559

16. As-19260

17. Sy053244

18. Cs-0043326

19. D5200

20. 4,4-dimethyl-3,5, 8-trioxabicyclo[5.1.0]octane

21. A1-01688

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₂O₃
Molecular Weight	144.17 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	144.078644241 g/mol
Monoisotopic Mass	144.078644241 g/mol
Topological Polar Surface Area	31 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	130
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

294-90-6

End Use API

Biophore, founded in 2007, has established itself as a reliable partner in the development and manufactur...

Biophore, founded in 2007, has established itself as a reliable partner in the development and manufacturing of niche and complex pharmaceutical products. With 4 USFDA and EU-approved API manufacturing facilities, a dedicated intermediate facility, and a R&D laboratory housing 400 scientists, Biophore has positioned itself as a global leader among API companies. It consistently ranks among the top 10 US DMF filers and has obtained over 150 patents worldwide in process and polymorph areas. Biophore's facilities have an impressive track record of successful audits by regulatory bodies such as USFDA, EMEA, ANVISA, COFEPRIS, and WHO GMP.