CAS 74450-59-2

1 2D Structure

CAS 74450-59-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-amino-2-methylbenzoate

2.1.2 InChI

InChI=1S/C10H13NO2/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h4-6H,3,11H2,1-2H3

2.1.3 InChI Key

RXVUWRNRNRPYMT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(C=C(C=C1)N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 74450-59-2

2. Benzoic Acid, 4-amino-2-methyl-, Ethyl Ester

3. 4-amino-2-methylbenzoic Acid Ethyl Ester

4. 4-amino-2-methyl-benzoic Acid Ethyl Ester

5. Schembl754826

6. Dtxsid70641020

7. Mfcd08458830

8. Zinc44749172

9. Ethyl4-amino-2-methylbenzoate

10. Akos011099506

11. Cs-16396

12. Benzoicacid,4-amino-2-methyl-,ethyl Ester

13. Cs-0096808

14. Benzoicacid, 4-amino-2-methyl-, Ethyl Ester

2.3 Create Date

2008-02-29

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃NO₂
Molecular Weight	179.22 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	179.094628657 g/mol
Monoisotopic Mass	179.094628657 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	182
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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