CAS 18595-12-5

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Also known as: 18595-12-5, 5-amino-2-methyl-benzoic acid methyl ester, 5-amino-2-methylbenzoic acid methyl ester, Methyl5-amino-2-methylbenzoate, Benzoic acid, 5-amino-2-methyl-, methyl ester, Mfcd08752568

Molecular Formula

C₉H₁₁NO₂

Molecular Weight

165.19 g/mol

InChI Key

JNPZKGOLYSCSEL-UHFFFAOYSA-N

1 2D Structure

CAS 18595-12-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-amino-2-methylbenzoate

2.1.2 InChI

InChI=1S/C9H11NO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,10H2,1-2H3

2.1.3 InChI Key

JNPZKGOLYSCSEL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)N)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 18595-12-5

2. 5-amino-2-methyl-benzoic Acid Methyl Ester

3. 5-amino-2-methylbenzoic Acid Methyl Ester

4. Methyl5-amino-2-methylbenzoate

5. Benzoic Acid, 5-amino-2-methyl-, Methyl Ester

6. Mfcd08752568

7. 5-amino-2-methyl Benzoic Acid Methyl Ester

8. Methyl 5-amino-o-toluate

9. Benzoic Acid,5-amino-2-methyl-, Methyl Ester

10. Schembl1321845

11. Methyl 2-methyl-5-aminobenzoate

12. Methyl 3-amino-6-methylbenzoate

13. Dtxsid30567555

14. 3-amino-6-methyl Benzoate

15. Amy36355

16. Bcp24565

17. 5-amino-o-toluic Acid Methyl Ester

18. Zinc21299179

19. Akos005259440

20. Ac-5047

21. Cs-w003565

22. Sb34629

23. As-12564

24. Sy021381

25. 2-methyl-5-aminobenzoic Acid Methyl Ester

26. Ft-0647669

27. M2540

28. W-201669

29. Z1318516265

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁NO₂
Molecular Weight	165.19 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	165.078978594 g/mol
Monoisotopic Mass	165.078978594 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170
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

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