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CAS 590-92-1 manufacturers and suppliers on PharmaCompass

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  • Chemistry
CAS 590-92-1
Also known as: 590-92-1, 3-bromopropanoic acid, Propanoic acid, 3-bromo-, 2-carboxyethyl bromide, Propionic acid, 3-bromo-, Beta-bromopropionic acid
Molecular Formula
C3H5BrO2
Molecular Weight
152.97  g/mol
InChI Key
DHXNZYCXMFBMHE-UHFFFAOYSA-N
FDA UNII
WFZ7CSR69R

1 2D Structure

CAS 590-92-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-bromopropanoic acid
2.1.2 InChI
InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
2.1.3 InChI Key
DHXNZYCXMFBMHE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C(CBr)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
WFZ7CSR69R
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Beta-bromopropionate

2.3.2 Depositor-Supplied Synonyms

1. 590-92-1

2. 3-bromopropanoic Acid

3. Propanoic Acid, 3-bromo-

4. 2-carboxyethyl Bromide

5. Propionic Acid, 3-bromo-

6. Beta-bromopropionic Acid

7. Beta-bromopropanoic Acid

8. 3-bromo-propionic Acid

9. .beta.-bromopropionic Acid

10. Wfz7csr69r

11. Nsc-2638

12. Hsdb 5496

13. Nsc 2638

14. Einecs 209-694-1

15. Unii-wfz7csr69r

16. Brn 1071333

17. Ai3-18966

18. 3- Bromopropionic Acid

19. Ss--bromopropionic Acid

20. Wln: Qv2e

21. Br(ch2)2co2h

22. Schembl28472

23. 3-bromopropionic Acid, 97%

24. Chembl4569339

25. Dtxsid9060443

26. Nsc2638

27. .beta.-bromopropanoic Acid

28. Str00360

29. Zinc1641049

30. Mfcd00002763

31. Stl282736

32. Akos005111073

33. Propionic Acid, .beta.-bromo-

34. Sb40497

35. .beta.-bromopropionic Acid [mi]

36. Db-003922

37. Am20100434

38. B0645

39. Ft-0615241

40. Ft-0653176

41. En300-20490

42. P17146

43. W-105346

44. Q22133309

45. F2191-0199

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 152.97 g/mol
Molecular Formula C3H5BrO2
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass151.94729 g/mol
Monoisotopic Mass151.94729 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count6
Formal Charge0
Complexity52.8
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

3-BROMOPROPIONIC ACID WAS ISOLATED FROM THE URINE OF RATS TREATED WITH 1-BROMOPROPANE.

JONES AR, WALSH DA; THE OXIDATIVE METABOLISM OF 1-BROMOPROPANE IN THE RATS; XENOBIOTICA 9(12) 763 (1980)


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