CAS 52130-17-3

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Also known as: 52130-17-3, 2-methyl-3-aminobenzoic acid, 3-amino-o-toluic acid, 3-amino-2-methylbenzoicacid, Benzoic acid, 3-amino-2-methyl-, Mfcd00075026

Molecular Formula

C₈H₉NO₂

Molecular Weight

151.16 g/mol

InChI Key

BYHMLZGICSEKIY-UHFFFAOYSA-N

1 2D Structure

CAS 52130-17-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H9NO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,9H2,1H3,(H,10,11)

2.1.3 InChI Key

BYHMLZGICSEKIY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC=C1N)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 52130-17-3

2. 2-methyl-3-aminobenzoic Acid

3. 3-amino-o-toluic Acid

4. 3-amino-2-methylbenzoicacid

5. Benzoic Acid, 3-amino-2-methyl-

6. Mfcd00075026

7. 3-amino-2-methyl-benzoic Acid

8. Schembl412192

9. Zinc389566

10. Act00608

11. Bcp24492

12. Ck2223

13. Nsc750188

14. Stl139806

15. 3-amino-2-methylbenzoic Acid, 97%

16. Akos000113653

17. Ac-5773

18. Bs-3834

19. Cs-w018125

20. Nsc-750188

21. Sy013487

22. Db-012363

23. Am20050193

24. Ft-0615049

25. 130a173

26. Ae-562/43232930

27. W-202963

28. 5210-17-3

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NO₂
Molecular Weight	151.16 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	151.063328530 g/mol
Monoisotopic Mass	151.063328530 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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