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145438-94-4 manufacturers and suppliers on PharmaCompass

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145438-94-4
Also known as: 145438-94-4, (2s,3ar,7as)-octahydroindole-2-carboxylic acid, 87679-58-1, (2s,3ar,7as)-octahydro-indole-2-carboxylic acid, (2s,3ar,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic acid, (2s,3ar,7as)-rel-octahydro-1h- indole-2-carboxylic acid
Molecular Formula
C9H15NO2
Molecular Weight
169.22  g/mol
InChI Key
CQYBNXGHMBNGCG-CSMHCCOUSA-N

1 2D Structure

145438-94-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
2.1.2 InChI
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1
2.1.3 InChI Key
CQYBNXGHMBNGCG-CSMHCCOUSA-N
2.1.4 Canonical SMILES
C1CCC2C(C1)CC(N2)C(=O)O
2.1.5 Isomeric SMILES
C1CC[C@H]2[C@H](C1)C[C@H](N2)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 145438-94-4

2. (2s,3ar,7as)-octahydroindole-2-carboxylic Acid

3. 87679-58-1

4. (2s,3ar,7as)-octahydro-indole-2-carboxylic Acid

5. (2s,3ar,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indole-2-carboxylic Acid

6. (2s,3ar,7as)-rel-octahydro-1h- Indole-2-carboxylic Acid

7. (2s,3ar,7as)-2,3,3a,4,5,6,7,7a-octahydro-1h-indol-1-ium-2-carboxylate

8. (2s,3ar,7as)-rel-octahydro-1h-indole-2-carboxylic Acid

9. L-octahydroindole-2-carboxylic Acid

10. 1h-indole-2-carboxylic Acid, Octahydro-, (2s,3ar,7as)-

11. L-(2s,3ar,7as)-octahydroindole-2-carboxylic Acid

12. Schembl497280

13. Dtxsid30427049

14. Bcp16126

15. Zinc2555638

16. Fd7165

17. Mfcd09952530

18. Akos006284740

19. Akos015854020

20. Am84415

21. Ac-28351

22. As-49299

23. Cs-0375707

24. (2s,3ar,7as)-perhydroindole-2-carboxylic Acid

25. 438o944

26. A808370

27. (2s, 3ar,7as)-octahydro-indole-2-carboxylic Acid

28. (2s,3ar,7as) Octahydro-1h-indole-2-carboxylic Acid

29. (2s,3ar,7as)-octahydro-1h-indol-2-carboxylic Acid

30. Q27464679

31. Rel-(2s,3ar,7as)-octahydroindole-2-carboxylic Acid

32. (2s, 3ar,7as)-rel-octahydro-indole-2-carboxylic Acid

33. (2s,3ar,7as)-rel-octahydro-1h-indole-2-carboxylicacid

34. Rel-(2s, 3ar,7as)-octahydro-1h-indole-2-carboxylic Acid

35. (3aalpha,7abeta)-octahydro-1h-indole-2alpha-carboxylic Acid

2.3 Create Date
2006-07-29
3 Chemical and Physical Properties
Molecular Weight 169.22 g/mol
Molecular Formula C9H15NO2
XLogP3-1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass169.110278721 g/mol
Monoisotopic Mass169.110278721 g/mol
Topological Polar Surface Area49.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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