CAS 1141-23-7

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Also known as: 1141-23-7, 5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid, Mfcd00190251, 3-(4-chloro phenyl) glutaric acid monoamide, (3rs)-5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid, 3-(4-chlorophenyl)glutaric acid monoamide

Molecular Formula

C₁₁H₁₂ClNO₃

Molecular Weight

241.67 g/mol

InChI Key

NLCJVRPOYTZTMS-UHFFFAOYSA-N

1 2D Structure

CAS 1141-23-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)

2.1.3 InChI Key

NLCJVRPOYTZTMS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(CC(=O)N)CC(=O)O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1141-23-7

2. 5-amino-3-(4-chlorophenyl)-5-oxopentanoic Acid

3. Mfcd00190251

4. 3-(4-chloro Phenyl) Glutaric Acid Monoamide

5. (3rs)-5-amino-3-(4-chlorophenyl)-5-oxopentanoic Acid

6. 3-(4-chlorophenyl)glutaric Acid Monoamide

7. Baclofen Impurity B

8. B -(4-chlorophenyl) Glutaric Acid Monoamide

9. 5-amino-3-(4-chlorophenyl)-5-oxopentanoicacid

10. Ec 700-336-4

11. Oprea1_563222

12. 5-amino-3-(4-chlorophenyl)-5-oxo-pentanoic Acid

13. Schembl7822991

14. Amy3789

15. Dtxsid60405557

16. Akos003237766

17. Ac-19668

18. Ds-10717

19. Sy001982

20. Db-041199

21. Cs-0151385

22. Ft-0613655

23. 141c237

24. A803137

25. (3r,s)-5-amino-3-(4-chlorophenyl)-5-oxopentanoic Acid

26. Benzenepropanoic Acid, Beta-(2-amino-2-oxoethyl)-4-chloro-

2.3 Create Date

2005-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂ClNO₃
Molecular Weight	241.67 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	241.0505709 g/mol
Monoisotopic Mass	241.0505709 g/mol
Topological Polar Surface Area	80.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	262
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