CAS 3972-36-9

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2 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 3972-36-9, (2s)-2-benzylbutanedioic acid, (s)-benzylsuccinic acid, Butanedioic acid, (phenylmethyl)-, (2s)-, (s)-2-benzylsuccinicacid, S-benzylsuccinic acid

Molecular Formula

C₁₁H₁₂O₄

Molecular Weight

208.21 g/mol

InChI Key

GTOFKXZQQDSVFH-VIFPVBQESA-N

1 2D Structure

CAS 3972-36-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-benzylbutanedioic acid

2.1.2 InChI

InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1

2.1.3 InChI Key

GTOFKXZQQDSVFH-VIFPVBQESA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H](CC(=O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3972-36-9

2. (2s)-2-benzylbutanedioic Acid

3. (s)-benzylsuccinic Acid

4. Butanedioic Acid, (phenylmethyl)-, (2s)-

5. (s)-2-benzylsuccinicacid

6. S-benzylsuccinic Acid

7. S-benzyl Succinic Acid

8. (2r)-2-benzylsuccinic Acid

9. Mfcd00798341

10. Nsc-20708

11. L-benzylsuccinate

12. Ncistruc1_000537

13. Ncistruc2_000457

14. (2s)-2-benzylsuccinic Acid

15. Schembl5688996

16. Chembl1741738

17. Dtxsid2050405

18. Zinc291740

19. Amy22233

20. Bcp04296

21. Nci20708

22. Ccg-38011

23. Ncgc00013270

24. Akos015839025

25. Akos015888147

26. Ac-2816

27. Cs-w002684

28. Ds-1848

29. Ncgc00013270-02

30. Ncgc00096389-01

31. Db-001140

32. A6634

33. B4142

34. 2-benzyl-succinic Acid;(s)-2-benzylsuccinic Acid

35. 972b369

36. Q-101032

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂O₄
Molecular Weight	208.21 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	208.07355886 g/mol
Monoisotopic Mass	208.07355886 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	231
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