CAS 10399-13-0

Chemistry, 2 End Use API, 2 Related Intermediates

Manufacturers/Suppliers

2 Suppliers

2 Suppliers

Also known as: 10399-13-0, Methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate, Methyl alpha-cyclohexylmandelate, Cyclohexylmandelic acid methyl ester, Methyl 2-cyclohexyl-2-hydroxyphenylacetate, Methyl cyclohexyl mandelate

Molecular Formula

C₁₅H₂₀O₃

Molecular Weight

248.32 g/mol

InChI Key

SPTZOODMHSABLY-UHFFFAOYSA-N

FDA UNII

3B92G18V2B

1 2D Structure

CAS 10399-13-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

2.1.2 InChI

InChI=1S/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3

2.1.3 InChI Key

SPTZOODMHSABLY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O

2.2 Other Identifiers

2.2.1 UNII

3B92G18V2B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Mchpg

2.3.2 Depositor-Supplied Synonyms

1. 10399-13-0

2. Methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

3. Methyl Alpha-cyclohexylmandelate

4. Cyclohexylmandelic Acid Methyl Ester

5. Methyl 2-cyclohexyl-2-hydroxyphenylacetate

6. Methyl Cyclohexyl Mandelate

7. Oxybutynin Related Compound B

8. 3b92g18v2b

9. Methyl (rs)-2-cyclohexyl-2-hydroxy-2-phenylacetate (phenylcyclohexylglycolic Acid Methyl Ester)

10. Unii-3b92g18v2b

11. Oxybutynin Impurity

12. Einecs 233-862-3

13. Methyl 2-hydroxy-2-cyclohexyl-2-phenylacetate

14. Methyl 2-cyclohexyl-2-hydroxy-phenylacetate

15. Schembl1610849

16. Dtxsid60864261

17. Bcp12174

18. Mfcd00269807

19. Stl581863

20. Akos015914952

21. Methyl Cyclohexyl(hydroxy)phenylacetate

22. Ac-24404

23. As-19702

24. Cyclohexylphenylglycolic Acid Methyl Ester

25. Methyl .alpha.-cyclohexylmandelate

26. Phenylcyclohexylglycolic Acid Methyl Ester

27. Cs-0214633

28. Cyclohexyl Mandelic Acid Methyl Ester

29. Ft-0628700

30. Methyl2-cyclohexyl-2-hydroxy-2-phenylacetate

31. (+/-)-methyl Cyclohexylphenylglycolate

32. D95815

33. Oxybutynin Related Compound B [usp-rs]

34. A800870

35. Methyl Alpha-cyclohexyl-alpha-hydroxybenzeneacetate

36. Methyl Ester Of Phenylcyclohexylglycolic Acid

37. Oxybutynin Related Compound B [usp Impurity]

38. W-108833

39. Q27256996

40. Methyl .alpha.-cyclohexyl-.alpha.-phenylglycolate

41. Methyl 2-(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetate

42. Benzeneacetic Acid, .alpha.-cyclohexyl-.alpha.-hydroxy-, Methyl Ester

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₀O₃
Molecular Weight	248.32 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	248.14124450 g/mol
Monoisotopic Mass	248.14124450 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	278
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1