145438-94-4

Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

Virtual Booth

Contact Supplier

Kikkoman Biochemifa Company advances global health and safety through precision-driven innovation in biotech and food testing.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 15 Related Intermediates

1 Suppliers
1 End Use APIs
15 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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

CAS 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 Formula	C₉H₁₅NO₂
Molecular Weight	169.22 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	169.110278721 g/mol
Monoisotopic Mass	169.110278721 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	193
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1