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CAS 155270-98-7

Chemistry, 1 End Use API, 1 Related Intermediates

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Also known as: 155270-98-7, (e)-8-(3,4-dimethoxystyryl)-1,3-diethylxanthine, 8-[(e)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7h-purine-2,6-dione, Chembl3736368, 8-[(1e)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,9-dihydro-1h-purine-2,6-dione, (e)-1,3-diethyl-8-(2-(3,4-dimethoxyphenyl)ethenyl)-3,7-dihydro-1h-purine-2,6-dione

Molecular Formula

C₁₉H₂₂N₄O₄

Molecular Weight

370.4 g/mol

InChI Key

IZFYJVITWLNDJA-CSKARUKUSA-N

1 2D Structure

CAS 155270-98-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione

2.1.2 InChI

InChI=1S/C19H22N4O4/c1-5-22-17-16(18(24)23(6-2)19(22)25)20-15(21-17)10-8-12-7-9-13(26-3)14(11-12)27-4/h7-11H,5-6H2,1-4H3,(H,20,21)/b10-8+

2.1.3 InChI Key

IZFYJVITWLNDJA-CSKARUKUSA-N

2.1.4 Canonical SMILES

CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C=CC3=CC(=C(C=C3)OC)OC

2.1.5 Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 155270-98-7

2. (e)-8-(3,4-dimethoxystyryl)-1,3-diethylxanthine

3. 8-[(e)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7h-purine-2,6-dione

4. Chembl3736368

5. 8-[(1e)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,9-dihydro-1h-purine-2,6-dione

6. (e)-1,3-diethyl-8-(2-(3,4-dimethoxyphenyl)ethenyl)-3,7-dihydro-1h-purine-2,6-dione

7. 1h-purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-dimethoxyphenyl)ethenyl)-, (e)-

8. Schembl7310635

9. Schembl7310644

10. Bdbm50499051

11. Akos016011921

12. Ls-126704

13. 1,3-diethyl-8-(3,4-dimethoxystyryl)xanthine

14. A883660

15. 8-[(e)-3,4-dimethoxystyryl]-1,3-diethyl-1h-purine-2,6(3h,7h)-dione

16. 8-[(1e)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₂N₄O₄
Molecular Weight	370.4 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	87.8
Heavy Atom Count	27
Formal Charge	0
Complexity	584
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl xanthine

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CAS Number

155270-98-7

End Use API

Istradefylline

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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