Butafosfan

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Also known as: 17316-67-5, Butaphosphan, 2-(butylamino)propan-2-yl-hydroxy-oxophosphanium, [2-(butylamino)propan-2-yl]phosphinic acid, Phosphinic acid, [1-(butylamino)-1-methylethyl]-, 1-(butylamino)-1-methylethyl]-phosphonic acid

Molecular Formula

C₇H₁₇NO₂P+

Molecular Weight

178.19 g/mol

InChI Key

YHLWPOLSPCBOPC-UHFFFAOYSA-O

FDA UNII

3Q2LQ1149L

1 2D Structure

Butafosfan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(butylamino)propan-2-yl-hydroxy-oxophosphanium

2.1.2 InChI

InChI=1S/C7H16NO2P/c1-4-5-6-8-7(2,3)11(9)10/h8H,4-6H2,1-3H3/p+1

2.1.3 InChI Key

YHLWPOLSPCBOPC-UHFFFAOYSA-O

2.1.4 Canonical SMILES

CCCCNC(C)(C)[P+](=O)O

2.2 Other Identifiers

2.2.1 UNII

3Q2LQ1149L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(butylamino)propan-2-yl)phosphinic Acid

2. Butaphosphan

2.3.2 Depositor-Supplied Synonyms

1. 17316-67-5

2. Butaphosphan

3. 2-(butylamino)propan-2-yl-hydroxy-oxophosphanium

4. [2-(butylamino)propan-2-yl]phosphinic Acid

5. Phosphinic Acid, [1-(butylamino)-1-methylethyl]-

6. 1-(butylamino)-1-methylethyl]-phosphonic Acid

7. 3q2lq1149l

8. Ncgc00249608-01

9. 2-(butylamino)propan-2-ylphosphinic Acid

10. (1-(butylamino)-1-methylethyl)phosphinic Acid

11. Butafosfano

12. Butafosfanum

13. 1-(butylamino)-1-methylethyl)-phosphonic Acid

14. Butafosfan [inn:ban]

15. Sr-01000945191

16. Butafosfanum [inn-latin]

17. Butafosfano [inn-spanish]

18. Butapho

19. Unii-3q2lq1149l

20. Einecs 241-341-7

21. 1-(buylamino-1-methyl)ethylphosphinsaeure

22. Butafosfan [inn]

23. Dsstox_cid_28607

24. Dsstox_rid_82877

25. Dsstox_gsid_48681

26. Schembl2110672

27. Chembl1979022

28. Dtxsid5048681

29. Dtxsid00860202

30. Bcp12944

31. Tox21_113065

32. Mfcd00869071

33. Stl135983

34. Zinc38322248

35. Zinc95913251

36. Akos005746929

37. Akos015918370

38. Ncgc00249608-02

39. As-15854

40. 2-(butylamino)propan-2-yl)phosphinic Acid

41. Cas-17316-67-5

42. Ft-0623297

43. [1-(butylamino)-1-methyl-ethyl]phosphinic Acid

44. 316b675

45. A811490

46. Phosphinic Acid, (1-(butylamino)-1-methyethyl)-

47. J-010881

48. Sr-01000945191-1

49. Sr-01000945191-2

50. (2-(butylamino)propan-2-yl)(hydroxy)(oxo)phosphonium

51. Phosphinic Acid, P-[1-(butylamino)-1-methylethyl]-

52. Q27257890

53. 1-( N-butylamino)-1-methylethyl Phosphonous Acid

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₇NO₂P+
Molecular Weight	178.19 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	178.09969078 g/mol
Monoisotopic Mass	178.09969078 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	11
Formal Charge	1
Complexity	136
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