CAS 4335-77-7

Chemistry, 1 End Use API, 1 Related Intermediates

Manufacturers/Suppliers

1 Suppliers

1 Suppliers

Also known as: 4335-77-7, Alpha-cyclohexylmandelic acid, Cyclohexylphenylglycolic acid, Cyclohexyl-hydroxy-phenyl-acetic acid, Hexahydrobenzilic acid, Cyclohexylmandelic acid

Molecular Formula

C₁₄H₁₈O₃

Molecular Weight

234.29 g/mol

InChI Key

YTRNSQPXEDGWMR-UHFFFAOYSA-N

FDA UNII

QH762W903U

cyclohexylphenylglycolic acid is a natural product found in Lespedeza bicolor with data available.

1 2D Structure

CAS 4335-77-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-cyclohexyl-2-hydroxy-2-phenylacetic acid

2.1.2 InChI

InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)

2.1.3 InChI Key

YTRNSQPXEDGWMR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

QH762W903U

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4335-77-7

2. Alpha-cyclohexylmandelic Acid

3. Cyclohexylphenylglycolic Acid

4. Cyclohexyl-hydroxy-phenyl-acetic Acid

5. Hexahydrobenzilic Acid

6. Cyclohexylmandelic Acid

7. 2-cyclohexyl-2-hydroxy-phenylacetic Acid

8. 50896-04-3

9. A-cyclohexylmandelic Acid

10. Alpha-cyclohexyl-dl-mandelic Acid

11. Phenylcyclohexylglycolic Acid

12. Cyclohexyl(hydroxy)phenylacetic Acid

13. Oxybutynin Related Compound A

14. 2-cyclohexyl-2-hydroxy-2-phenyl-acetic Acid

15. Qh762w903u

16. 2-cyclohexyl-2-phenylglycolic Acid

17. Mfcd00194543

18. Nsc-28945

19. Nsc-93969

20. Cyclohexyl Mandelic Acid

21. Alpha Cyclohexylmandelic Acid

22. (rs)-2-cyclohexyl-2-hydroxy-2-phenylacetic Acid (phenylcyclohexylglycolic Acid)

23. A-cyclohexyl-a-hydroxyphenyl Acetic Acid

24. Phenyl-cyclohexylglycolic Acid

25. Rcc 32

26. (+-)-cyclohexylphenylglycolic Acid

27. Alpha-phenylcyclohexaneglycolic Acid

28. Einecs 224-380-4

29. Kl-007-m1

30. Nsc 28945

31. Nsc 93969

32. Unii-qh762w903u

33. Acide Phenylcyclohexylhydroxyacetique [french]

34. Alpha-cyclohexyl-alpha-hydroxybenzeneacetic Acid

35. Acide Phenylcyclohexylhydroxyacetique

36. Benzeneacetic Acid, Alpha-cyclohexyl-alpha-hydroxy-

37. Cpga

38. Cyclohexaneglycolic Acid, Alpha-phenyl-

39. Benzeneacetic Acid, A-cyclohexyl-a-hydroxy-

40. Chemdiv2_000672

41. Oprea1_543150

42. Cyclohexylphenyl Glycolic Acid

43. Mls001211653

44. Schembl198082

45. Rcc-32

46. Chembl1333063

47. Dtxsid50863369

48. Alpha-cyclohexylphenylglycolic Acid

49. Chebi:165187

50. Hms1370o12

51. Hms2833f08

52. Alpha-cyclohexylmandelic Acid, 97%

53. Bcp22302

54. Cyclohexyl-hydroxy-phenylacetic Acid

55. Nsc28945

56. Nsc93969

57. Stk364404

58. Akos000300197

59. Akos016842341

60. Ccg-106579

61. Ds-1292

62. Cyclohexyl (hydroxy) Phenyl Acetic Acid

63. Ncgc00245367-01

64. Ac-16189

65. Smr000518539

66. Sy011590

67. 2-cyclohexyl-2-hydroxy-2-phenylaceticacid

68. Benzeneacetic Acid,a-cyclohexyl-a-hydroxy-

69. .alpha.-cyclohexyl-dl-mandelic Acid

70. Db-016883

71. Db-115644

72. .alpha.-phenylcyclohexylglycolic Acid

73. 2-cyclohexyl-2-hydroxy-2-phenyl Acetic Acid

74. Am20040469

75. Cs-0156519

76. Ft-0635236

77. Ft-0665345

78. Ft-0665346

79. Oxybutynin Related Compound A [usp-rs]

80. Ae-641/03292035

81. Oxybutynin Related Compound A [usp Impurity]

82. W-106234

83. (as)-alpha-hydroxy-alpha-cyclohexylbenzeneacetic Acid

84. .alpha.-cyclohexyl-.alpha.-phenylglycolic Acid

85. Brd-a49752073-001-07-3

86. Q27287264

87. Oxybutynin Hydrochloride Impurity D [ep Impurity]

88. Benzeneacetic Acid, .alpha.-cyclohexyl-.alpha.-hydroxy-

89. Oxybutynin Related Compound A, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈O₃
Molecular Weight	234.29 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	234.125594432 g/mol
Monoisotopic Mass	234.125594432 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	265
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