CAS 42288-26-6

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Also known as: 42288-26-6, 2-(4-cyanophenylamino)acetic acid, 2-((4-cyanophenyl)amino)acetic acid, N-(4-cyano-phenyl)-glycine, N-(4-cyanophenyl)-glycine, 2-(4-cyanoanilino)acetic acid

Molecular Formula

C₉H₈N₂O₂

Molecular Weight

176.17 g/mol

InChI Key

KJRQMXRCZULRHF-UHFFFAOYSA-N

1 2D Structure

CAS 42288-26-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-cyanoanilino)acetic acid

2.1.2 InChI

InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)

2.1.3 InChI Key

KJRQMXRCZULRHF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C#N)NCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 42288-26-6

2. 2-(4-cyanophenylamino)acetic Acid

3. 2-((4-cyanophenyl)amino)acetic Acid

4. N-(4-cyano-phenyl)-glycine

5. N-(4-cyanophenyl)-glycine

6. 2-(4-cyanoanilino)acetic Acid

7. 2-[(4-cyanophenyl)amino]acetic Acid

8. Glycine, N-(4-cyanophenyl)-

9. Mfcd01464022

10. [(4-cyanophenyl)amino]acetic Acid

11. N-(p-cyanophenyl)-glycine

12. Oprea1_114543

13. Schembl361315

14. (4-cyano-phenylamino)acetic Acid

15. Dtxsid80355883

16. Zinc332337

17. (4-cyano-phenylamino)-acetic Acid

18. Bcp04527

19. Cs-d0913

20. 2-(4-cyanophenylamino) Acetic Acid

21. Sc3501

22. Akos000218605

23. Ac-7903

24. Fs-3199

25. Hy-77519

26. Sy021403

27. Db-003865

28. Am20090750

29. Bb 0253985

30. Ft-0647115

31. En300-52080

32. 288c266

33. Q-102527

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₈N₂O₂
Molecular Weight	176.17 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	176.058577502 g/mol
Monoisotopic Mass	176.058577502 g/mol
Topological Polar Surface Area	73.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	223
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1