8-Benzyltheophylline

Chemistry, 2 End Use API

Chemistry
2 End Use API

Manufacturers/Suppliers

2 Suppliers

2 Suppliers

Also known as: 2879-15-4, Theophylline, 8-benzyl-, 8-benzyl-1,3-dimethyl-7h-purine-2,6-dione, 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, Chembl105861, 8-benzyl-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

Molecular Formula

C₁₄H₁₄N₄O₂

Molecular Weight

270.29 g/mol

InChI Key

SWKGFZTXWQMFLK-UHFFFAOYSA-N

1 2D Structure

8-Benzyltheophylline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-benzyl-1,3-dimethyl-7H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)

2.1.3 InChI Key

SWKGFZTXWQMFLK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2879-15-4

2. Theophylline, 8-benzyl-

3. 8-benzyl-1,3-dimethyl-7h-purine-2,6-dione

4. 1h-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-

5. Chembl105861

6. 8-benzyl-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

7. 8-benzyl-1,3-dimethyl-5,9-dihydro-4h-purine-2,6-dione

8. Einecs 220-725-8

9. Nsc 14131

10. 8-benzyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

11. 8-benzyl-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione

12. 8-benzyltheophyline

13. Nsc14131

14. Oprea1_363271

15. Schembl516456

16. Dtxsid40182970

17. Zinc1596689

18. 1h-purine-2,6-dione,3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-

19. Bdbm50014530

20. Mfcd00067027

21. Nsc-14131

22. Akos015961339

23. Akos037643320

24. Am84891

25. Ac-13626

26. As-13814

27. D95902

28. A819593

29. W-107028

30. 8-benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

31. 8-benzyl-1,3-dimethyl-3,9-dihydro-1h-purine-2,6-dione

32. 8-benzyl-1,1,3-trimethyl-3,9-dihydro-purine-2,6-dione(benzyl Theophylline)

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₄N₄O₂
Molecular Weight	270.29 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	270.11167570 g/mol
Monoisotopic Mass	270.11167570 g/mol
Topological Polar Surface Area	69.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	408
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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Bakul Group

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CAS Number

2879-15-4

End Use API

Bamifylline

About the Company

The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufactur...

The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufacture of high-quality Active Pharmaceutical Ingredients (APIs), Intermediates, and Speciality Chemicals. Since our inception in 1975, we have grown to become world leaders in the area of xanthine chemistry. They specialize in manufacturing APIs such as Linagliptin, Pentoxifylline, Theobromine, Doxofylline, Caffeine, Pamabrom, and others.

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CAS Number

2879-15-4

End Use API

Bamifylline

About the Company

The division was established in 1981 as a Specialty Chemicals Division with a focus to manufacture specia...

The division was established in 1981 as a Specialty Chemicals Division with a focus to manufacture specialty chemicals and pharmaceutical intermediates. In April 2006, the division has been renamed as ‘Pharmaceuticals & Chemicals Division’ to focus strongly on the manufacturing of active pharmaceutical ingredients and pharmaceutical intermediates. Located at Roha, the manufacturing site is about 140 km from the city of Mumbai and occupies an area of 40,000 sq.m. The division employs over 200 people and has the capacity to develop and execute a range of chemical processes. It also provides for innovative process design and scale-up.

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