CAS 667403-46-5

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Also known as: 667403-46-5, 2-(2,5-dichlorobenzamido)acetic acid, 2-[(2,5-dichlorobenzoyl)amino]acetic acid, Qqh7jvd5tt, Ixazomib metabolite m12, Chembrdg-bb 7959525

Molecular Formula

C₉H₇Cl₂NO₃

Molecular Weight

248.06 g/mol

InChI Key

HKUAUZSWGMQPOK-UHFFFAOYSA-N

FDA UNII

QQH7JVD5TT

1 2D Structure

CAS 667403-46-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2,5-dichlorobenzoyl)amino]acetic acid

2.1.2 InChI

InChI=1S/C9H7Cl2NO3/c10-5-1-2-7(11)6(3-5)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)

2.1.3 InChI Key

HKUAUZSWGMQPOK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1Cl)C(=O)NCC(=O)O)Cl

2.2 Other Identifiers

2.2.1 UNII

QQH7JVD5TT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 667403-46-5

2. 2-(2,5-dichlorobenzamido)acetic Acid

3. 2-[(2,5-dichlorobenzoyl)amino]acetic Acid

4. Qqh7jvd5tt

5. Ixazomib Metabolite M12

6. Chembrdg-bb 7959525

7. Glycine, N-(2,5-dichlorobenzoyl)-

8. Mfcd03175234

9. Ml701201

10. N-[(2,5-dichlorophenyl)carbonyl]glycine

11. Unii-qqh7jvd5tt

12. Schembl8002583

13. Dtxsid60602726

14. Amy39521

15. Zinc6240436

16. 2-(2,5-dichlorobenzamido)aceticacid

17. Akos000158964

18. Ac-29977

19. As-10002

20. Sy059075

21. Db-120739

22. Cs-0151392

23. F16321

24. A856575

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₉H₇Cl₂NO₃
Molecular Weight	248.06 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	246.9802985 g/mol
Monoisotopic Mass	246.9802985 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	260
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