CAS 59721-16-3

1 2D Structure

CAS 59721-16-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(dimethylamino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate

2.1.2 InChI

InChI=1S/C12H15NO4/c1-13(2)11(15)8-17-12(16)7-9-3-5-10(14)6-4-9/h3-6,14H,7-8H2,1-2H3

2.1.3 InChI Key

QFOYXHSRNCTJOV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 59721-16-3

2. 4-hydroxy Benzeneacetic Acid 2-(dimethylamino)-2-oxoethyl Ester

3. [2-(dimethylamino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate

4. Schembl2783150

5. Amy8615

6. Dtxsid80446129

7. Zinc77293428

8. Akos022173519

9. Bs-49889

10. Db-110742

11. Cs-0143456

12. Ft-0669321

13. E78567

14. (dimethylcarbamoyl)methyl 2-(4-hydroxyphenyl)acetate

15. 2-(dimethylamino)-2-oxoethyl2-(4-hydroxyphenyl)acetate

16. P-hydroxyphenylacetic Acid (n,n-dimethylcarbamoyl)methyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅NO₄
Molecular Weight	237.25 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	237.10010796 g/mol
Monoisotopic Mass	237.10010796 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	270
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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