Actarit

Synopsis, Chemistry

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Also known as: 18699-02-0, 2-(4-acetamidophenyl)acetic acid, 4-acetylaminophenylacetic acid, 4-acetamidophenylacetic acid, Benzeneacetic acid, 4-(acetylamino)-, Orcl

Molecular Formula

C₁₀H₁₁NO₃

Molecular Weight

193.20 g/mol

InChI Key

MROJXXOCABQVEF-UHFFFAOYSA-N

FDA UNII

HW5B6351RZ

1 2D Structure

Actarit

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-acetamidophenyl)acetic acid

2.1.2 InChI

InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

2.1.3 InChI Key

MROJXXOCABQVEF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=CC=C(C=C1)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

HW5B6351RZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-(acetylamino)benzeneacetic Acid

2. 4-acetylaminophenylacetic Acid

3. Ms 932

4. Ms-932

2.3.2 Depositor-Supplied Synonyms

1. 18699-02-0

2. 2-(4-acetamidophenyl)acetic Acid

3. 4-acetylaminophenylacetic Acid

4. 4-acetamidophenylacetic Acid

5. Benzeneacetic Acid, 4-(acetylamino)-

6. Orcl

7. [4-(acetylamino)phenyl]acetic Acid

8. (p-acetamidophenyl)acetic Acid

9. 4-(acetylamino)benzeneacetic Acid

10. Mirabegron (m9)

11. Ms-932

12. Nsc-170317

13. Ym-340790

14. Hw5b6351rz

15. Mfcd00196165

16. 4-acetylaminophenylacetic Acid;ms-932

17. Ncgc00160450-01

18. Dsstox_cid_20

19. Mover

20. Dsstox_rid_75323

21. Dsstox_gsid_20020

22. Actarit [inn:jan]

23. Actaritum

24. Actaritum [inn-latin]

25. Smr000466341

26. Cas-18699-02-0

27. Ccris 3777

28. 4-n-acetylaminophenylacetic Acid

29. Benzeneaceticacid, 4-(acetylamino)-

30. Einecs 242-511-3

31. Ms 932

32. Nsc 170317

33. Brn 1640927

34. Unii-hw5b6351rz

35. Actrarit

36. Actarit-[d4]

37. Orcl (tn)

38. Actarit (jan/inn)

39. Actarit [inn]

40. Actarit [jan]

41. Actarit [mi]

42. Actarit [mart.]

43. Actarit [who-dd]

44. Schembl78305

45. 2-14-00-00281 (beilstein Handbook Reference)

46. Mls000759453

47. Mls000881203

48. Mls001423954

49. (4-acetamido-phenyl)acetic Acid

50. Chembl1885632

51. Dtxsid0020020

52. Chebi:31173

53. (4-acetamino-phenyl)-acetic Acid

54. Hms2051c06

55. Hms2235a24

56. Hms3393c06

57. Hms3715f18

58. Acetic Acid, (p-acetamidophenyl)-

59. Mirabegron M9 (ym-340790)

60. (4-acetylamino-phenyl)-acetic Acid

61. Bcp12510

62. Cs-m1344

63. Zinc6165883

64. Tox21_111820

65. Tox21_301197

66. Ab6003

67. Nsc170317

68. S5039

69. Akos000104755

70. Tox21_111820_1

71. Ac-1285

72. Ccg-100840

73. Ks-5131

74. Nc00090

75. Ncgc00160450-02

76. Ncgc00160450-03

77. Ncgc00255094-01

78. Am803419

79. Hy-76938

80. Db-044623

81. Ft-0630454

82. En300-13165

83. Vu0254342-5

84. D01395

85. Ab00172855-09

86. Ab00172855-11

87. Ab00172855_13

88. 699a020

89. A813101

90. A935860

91. J-012024

92. Q4676759

93. Z90122510

94. F9995-0122

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁NO₃
Molecular Weight	193.20 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	193.07389321 g/mol
Monoisotopic Mass	193.07389321 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	219
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