DSSTox_CID_31461

Synopsis, Chemistry

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Also known as: Pipoxolan hcl, Rowapraxin, 18174-58-8, Pipoxolan hydrochloride [usan], Br-18, Via6wm647s

Molecular Formula

C₂₂H₂₆ClNO₃

Molecular Weight

387.9 g/mol

InChI Key

JXNQXJVDHXGEPU-UHFFFAOYSA-N

FDA UNII

VIA6WM647S

1 2D Structure

DSSTox_CID_31461

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,5-diphenyl-2-(2-piperidin-1-ylethyl)-1,3-dioxolan-4-one;hydrochloride

2.1.2 InChI

InChI=1S/C22H25NO3.ClH/c24-21-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)26-20(25-21)14-17-23-15-8-3-9-16-23;/h1-2,4-7,10-13,20H,3,8-9,14-17H2;1H

2.1.3 InChI Key

JXNQXJVDHXGEPU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCN(CC1)CCC2OC(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4.Cl

2.2 Other Identifiers

2.2.1 UNII

VIA6WM647S

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5,5-diphenyl-2-(beta-n-piperidinoethyl)-1,3-dioxolan-4-one

2. Br 18

3. Br-18

4. Pipoxolan

5. Pipoxolan Monohydrochloride

6. Rowapraxin

2.3.2 Depositor-Supplied Synonyms

1. Pipoxolan Hcl

2. Rowapraxin

3. 18174-58-8

4. Pipoxolan Hydrochloride [usan]

5. Br-18

6. Via6wm647s

7. 5,5-diphenyl-2-(2-piperidinoethyl)-1,3-dioxolan-4-one Hydrochloride

8. 1,3-dioxolan-4-one, 5,5-diphenyl-2-(2-piperidinoethyl)-, Hydrochloride

9. Rowapraxin (tn)

10. 5,5-diphenyl-2-(2-piperidin-1-ylethyl)-1,3-dioxolan-4-one;hydrochloride

11. 1,3-dioxolan-4-one, 5,5-diphenyl-2-(2-(1-piperidinyl)ethyl)-, Hydrochloride

12. Br 18

13. Pipoxolan Hydrochloride (usan)

14. Unii-via6wm647s

15. Pipoxolanhydrochlorid

16. 2-(beta-n-piperidylethyl)-4,4-diphenyl-1,3-dioxolan-5-one Hydrochloride

17. 5,5-diphenyl-2-(2-(1-piperidinyl)ethyl)-1,3-dioxolan-4-one Hydrochloride

18. Dsstox_cid_31461

19. Dsstox_rid_97347

20. Dsstox_gsid_57672

21. Schembl24264

22. Chembl2104727

23. Dtxsid5057672

24. Pipoxolan Hydrochloride [mi]

25. Tox21_113956

26. Pipoxolan Hydrochloride [mart.]

27. Pipoxolan Hydrochloride [who-dd]

28. Ncgc00262965-01

29. Cas-18174-58-8

30. D05488

31. N-(5-aminopentyl)-1-naphthalenesulfonamidehcl

32. Q27291850

33. 2-(.beta.-n-piperidylethyl)-4,4-diphenyl-1,3-dioxolan-5-one Hydrochloride

34. 5,5-diphenyl-2-(2'-piperidinoethyl)-1,3-dioxolan-4-one Hydrochloride

35. 1,3-dioxolan-4-one, 5,5-diphenyl-2-(2-(1-piperidinyl)ethyl)-, Hydrochloride (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₆ClNO₃
Molecular Weight	387.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	387.1601214 g/mol
Monoisotopic Mass	387.1601214 g/mol
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	444
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2