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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 68208-21-9, 3-amino-3-(3-chloro-phenyl)-propionic acid, 3-amino-3-(3-chlorophenyl)propionic acid, Dl-beta-(3-chlorophenyl)alanine, 3-(3-chlorophenyl)-dl-beta-alanine, Mfcd00463160

Molecular Formula

C₉H₁₀ClNO₂

Molecular Weight

199.63 g/mol

InChI Key

LIDRHPCWOYOBIZ-UHFFFAOYSA-N

1 2D Structure

3-Amino-3-3-Chlorophenyl-Propanoic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-3-(3-chlorophenyl)propanoic acid

2.1.2 InChI

InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)

2.1.3 InChI Key

LIDRHPCWOYOBIZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)Cl)C(CC(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 68208-21-9

2. 3-amino-3-(3-chloro-phenyl)-propionic Acid

3. 3-amino-3-(3-chlorophenyl)propionic Acid

4. Dl-beta-(3-chlorophenyl)alanine

5. 3-(3-chlorophenyl)-dl-beta-alanine

6. Mfcd00463160

7. 3-amino-3-(3-chlorophenyl)propanoicacid

8. Oprea1_335677

9. Oprea1_788492

10. Dl-ss-(3-chlorophenyl)alanine

11. Schembl1198080

12. 3-chloro-d-ec-homophenylglycine

13. Dtxsid60377341

14. Albb-007545

15. Bbl013290

16. Stk504613

17. Akos000196938

18. Akos016045542

19. Ab06139

20. Ab17741

21. Ab17809

22. 3-(3-chlorophenyl)-beta-alanine

23. Sy007324

24. (+/-)-3-(3-chlorophenyl)-beta-alanine

25. 3-amino-3-(3-chlorophenyl)-propionic Acid

26. Db-013632

27. Db-014757

28. Db-016854

29. A9098

30. Cs-0132373

31. Ft-0614943

32. Ft-0630329

33. Ft-0770925

34. En300-52901

35. (r)-3-amino-3-(3-chloro-phenyl)-propionicacid

36. (r,s)-3-amino-(3-3'chlorophenyl)propanoic Acid

37. Dl-3-amino-3-(3-chloro-phenyl)-propionic Acid

38. 6r-0641

39. Z810541796

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀ClNO₂
Molecular Weight	199.63 g/mol
XLogP3	-1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	199.0400063 g/mol
Monoisotopic Mass	199.0400063 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	187
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1