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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 52712-76-2, Detantol, Bunazosin hcl, E-643, 1-(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl)butan-1-one hydrochloride, E643

Molecular Formula

C₁₉H₂₈ClN₅O₃

Molecular Weight

409.9 g/mol

InChI Key

NBGBEUITCPENLJ-UHFFFAOYSA-N

FDA UNII

18V54TZ7U6

1 2D Structure

Bunazosin Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride

2.1.2 InChI

InChI=1S/C19H27N5O3.ClH/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19;/h11-12H,4-10H2,1-3H3,(H2,20,21,22);1H

2.1.3 InChI Key

NBGBEUITCPENLJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl

2.2 Other Identifiers

2.2.1 UNII

18V54TZ7U6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-amino-2-(4-butanoylhexahydro-1h-1,4-diazepin-1-yl)-6,7-dimethoxyquinazoline Hcl

2. Andante

3. Bunazocine

4. Bunazosin

5. E 643

6. E-643

7. E643

2.3.2 Depositor-Supplied Synonyms

1. 52712-76-2

2. Detantol

3. Bunazosin Hcl

4. E-643

5. 1-(4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl)butan-1-one Hydrochloride

6. E643

7. Bunazosin Hydrochloride [jan]

8. 52712-76-2 (hcl)

9. 18v54tz7u6

10. E-1015

11. Ddq (pharmaceutical)

12. Bunazocine Hydrochloride

13. Andante

14. 1h-1,4-diazepine,1-(4-amino-6,7-dimethoxy-2-quinazolinyl)hexahydro-4-(1-oxobutyl)-,monohydrochloride

15. Ncgc00183272-01

16. Unii-18v54tz7u6

17. Detantol (tn)

18. E 643

19. 4-amino-2-(4-butanoylhexahydro-1h-1,4-diazepin-1-yl)-6,7-dimethoxyquinazoline Hydrochloride

20. Dsstox_cid_28514

21. Dsstox_rid_82786

22. Dsstox_gsid_48588

23. 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(1-oxobutyl)hexahydro-1h-1,4-diazepine Monohydrochloride

24. Schembl349737

25. Bunazosin Hydrochloride (jp17)

26. Chembl3182014

27. Dtxsid7048588

28. Chebi:31320

29. Bunazosin Hydrochloride [mi]

30. Tox21_112917

31. Akos016014364

32. Bunazosin Hydrochloride [mart.]

33. Bunazosin Hydrochloride [who-dd]

34. 1h-1,4-diazepine, Hexahydro-1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(1-oxobutyl)-, Monohydrochloride

35. Cas-52712-76-2

36. Ft-0659022

37. D01887

38. E 1015

39. A829218

40. Q27252034

41. 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride

42. 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one; Hydron; Chloride;bunazosin Hydrochloride

43. 1-butanone, 1-(4-(4-amino-6,7-dimethoxy-2-quinazolinyl)hexahydro-1h-1,4-diazepin-1-yl)-, Hydrochloride (1:1)

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₈ClN₅O₃
Molecular Weight	409.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	409.1880675 g/mol
Monoisotopic Mass	409.1880675 g/mol
Topological Polar Surface Area	93.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	494
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	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Adrenergic alpha-1 Receptor Antagonists

Drugs that bind to and block the activation of ADRENERGIC ALPHA-1 RECEPTORS. (See all compounds classified as Adrenergic alpha-1 Receptor Antagonists.)

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