Baralginketone

Synopsis, Chemistry

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Also known as: 1248-42-6, Pitofenone hcl, Pitophenone hydrochloride, He1za4zbex, Baralgin, Baralginketone

Molecular Formula

C₂₂H₂₆ClNO₄

Molecular Weight

403.9 g/mol

InChI Key

ZRFIFDFEDPJBII-UHFFFAOYSA-N

FDA UNII

HE1ZA4ZBEX

1 2D Structure

Baralginketone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride

2.1.2 InChI

InChI=1S/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H

2.1.3 InChI Key

ZRFIFDFEDPJBII-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3.Cl

2.2 Other Identifiers

2.2.1 UNII

HE1ZA4ZBEX

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Baralginketone

2. Methyl 2-(4-(2-piperid-1-ylethoxy)benzoyl) Benzoate

3. Pitofenone

4. Pitophenon

2.3.2 Depositor-Supplied Synonyms

1. 1248-42-6

2. Pitofenone Hcl

3. Pitophenone Hydrochloride

4. He1za4zbex

5. Baralgin

6. Baralginketone

7. Benzoic Acid, 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-, Methyl Ester, Hydrochloride (1:1)

8. Bulgarketone

9. Methyl 2-(4-(2-piperidinoethoxy)benzoyl)benzoate Hydrochloride

10. Methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate Hydrochloride

11. Methyl 2-[4-[2-piperidinoethoxy]benzoyl]benzoate Hydrochloride

12. Dsstox_cid_26461

13. Dsstox_rid_81635

14. Dsstox_gsid_46461

15. Methyl 2-(4-(2-(piperidin-1-yl)ethoxy)benzoyl)benzoate Hydrochloride

16. Cas-1248-42-6

17. Unii-he1za4zbex

18. Ncgc00164586-01

19. Einecs 214-999-8

20. Pitofenonehydrochloride

21. Pitophenone Hcl

22. O-(p-(2-piperidinoethoxy)benzoyl)benzoic Acid Methyl Ester Hydrochloride

23. Benzoic Acid, O-(p-(2-piperidinoethoxy)benzoyl)-, Methyl Ester, Hydrochloride

24. Benzoic Acid, 2-(4-(2-(1-piperidinyl)ethoxy)benzoyl)-, Methyl Ester, Hydrochloride

25. Baralgin Ketone Hydrochloride

26. Schembl4389235

27. Chembl2359023

28. Dtxsid7046461

29. Tox21_112212

30. Methyl 2-[4-(2-piperidin-1-ylethoxy)benzoyl]benzoate;hydrochloride

31. Akos037515594

32. Tox21_112212_1

33. Pitofenone Hydrochloride [mart.]

34. Ncgc00164586-02

35. Pitofenone Hydrochloride [who-dd]

36. Bs-14806

37. Hy-110389

38. Cs-0034673

39. Ft-0673951

40. L10148

41. Methyl 2-(4-(2-piperidinoethoxy)benzoyl)benzoate Hcl

42. Q27279883

43. 4'-(beta-piperidinoethoxy)-2-(carbomethoxy)benzophenone Etaydrochloride

44. 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]benzoic Acid Methyl Ester Hydrochloride

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₆ClNO₄
Molecular Weight	403.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	403.1550360 g/mol
Monoisotopic Mass	403.1550360 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	481
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