CAS 30315-46-9

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Also known as: 30315-46-9, (s)-3-tert-butylamino-1,2-propanediol, (2s)-3-(tert-butylamino)propane-1,2-diol, (s)-(-)-3-tert-butylamino-1,2-propanediol, (s)-(-)-3-(t-butylamino)-1,2-propanediol, Zuw27bjs8s

Molecular Formula

C₇H₁₇NO₂

Molecular Weight

147.22 g/mol

InChI Key

JWBMVCAZXJMSOX-LURJTMIESA-N

FDA UNII

ZUW27BJS8S

1 2D Structure

CAS 30315-46-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-(tert-butylamino)propane-1,2-diol

2.1.2 InChI

InChI=1S/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3/t6-/m0/s1

2.1.3 InChI Key

JWBMVCAZXJMSOX-LURJTMIESA-N

2.1.4 Canonical SMILES

CC(C)(C)NCC(CO)O

2.1.5 Isomeric SMILES

CC(C)(C)NC[C@@H](CO)O

2.2 Other Identifiers

2.2.1 UNII

ZUW27BJS8S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 30315-46-9

2. (s)-3-tert-butylamino-1,2-propanediol

3. (2s)-3-(tert-butylamino)propane-1,2-diol

4. (s)-(-)-3-tert-butylamino-1,2-propanediol

5. (s)-(-)-3-(t-butylamino)-1,2-propanediol

6. Zuw27bjs8s

7. (s)-1-tert-butylamino-2,3-propanediol

8. 1,2-propanediol, 3-[(1,1-dimethylethyl)amino]-, (2s)-

9. 1-tert-butylamino-2,3-propanediol, (s)-

10. (s)-3-(tert-butylamino)-1,2-propanediol

11. Einecs 250-125-1

12. 1,2-propanediol, 3-((1,1-dimethylethyl)amino)-, (2s)-

13. Mfcd00190165

14. 1,2-propanediol, 3-[(1,1-dimethylethyl)amino]-, (s)-

15. Unii-zuw27bjs8s

16. S-(-)-3-(3-tert-butylamino)-1,2-propanediol

17. Schembl283339

18. Jwbmvcazxjmsox-lurjtmiesa-

19. Dtxsid301233287

20. Akos015838030

21. Ac-8486

22. Cs-w018205

23. Ac-32128

24. As-69282

25. (s)-(-)3-tert-butylamino-1,2-propanediol

26. (s)-1-tert.butylamino-2,3-dihydroxypropane

27. B1987

28. Ns00050282

29. (s)-1-tert.butylamino-2,3-dihydroxy-propane

30. D70110

31. En300-6238147

32. A820318

33. 1-tert-butylamino-2,3-propanediol, (-)-

34. W-106951

35. (2s)-3-[(1,1-dimethylethyl)amino]-1,2-propanediol

36. (2s)-3-[(1,1-dimethylethyl)amino]propane-1,2-diol

37. (s)-(-)-3-tert-butylamino-1,2-propanediol, 97%

38. Inchi=1/c7h17no2/c1-7(2,3)8-4-6(10)5-9/h6,8-10h,4-5h2,1-3h3/t6-/m0/s1

39. Tert-butyl-[(2s)-2,3-dihydroxypropyl]ammonium;(s)-3-(tert-butylamino)-1,2-propanediol

40. 1,2-propanediol, 3-[(1,1-dimethylethyl)amino]-, (2s)-; 1,2-propanediol, 3-(tert-butylamino)-, (s)-(-)- (8ci); 1,2-propanediol, 3-[(1,1-dimethylethyl)amino]-, (s)-; (s)-1-tert-butylamino-2,3-propanediol; (s)-3-(tert-butylamino)-1,2-propanediol

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₇NO₂
Molecular Weight	147.22 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52.5
Heavy Atom Count	10
Formal Charge	0
Complexity	88.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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