CAS 556-08-1

Chemistry

Chemistry

Also known as: 556-08-1, Acedoben, P-acetamidobenzoic acid, 4-(acetylamino)benzoic acid, P-acetylamino benzoic acid, 4-carboxyacetanilide

Molecular Formula

C₉H₉NO₃

Molecular Weight

179.17 g/mol

InChI Key

QCXJEYYXVJIFCE-UHFFFAOYSA-N

FDA UNII

04Z20NMK31

4-Acetamidobenzoic acid is a natural product found in Baeospora myosura with data available.

1 2D Structure

CAS 556-08-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-acetamidobenzoic acid

2.1.2 InChI

InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

2.1.3 InChI Key

QCXJEYYXVJIFCE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

04Z20NMK31

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-acetamidobenzoic Acid, Sodium Salt

2. Acedoben

3. Acetyl-p-aminobenzoic Acid

4. Fibroderm

5. P-acetamidobenzoic Acid

6. Pacba

7. Para-acetamidobenzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 556-08-1

2. Acedoben

3. P-acetamidobenzoic Acid

4. 4-(acetylamino)benzoic Acid

5. P-acetylamino Benzoic Acid

6. 4-carboxyacetanilide

7. Benzoic Acid, 4-(acetylamino)-

8. 4-acetylaminobenzoic Acid

9. P-acetoaminobenzoic Acid

10. Paab

11. N-acetyl-p-aminobenzoic Acid

12. P-acetaminobenzoic Acid

13. P-acetylaminobenzoic Acid

14. N-acetyl-paba

15. 4'-carboxyacetanilide

16. Para Acetamido Benzoic Acid

17. Acedoben [inn]

18. Acedobene

19. Acedobenum

20. Benzoic Acid, P-acetamido-

21. Nsc 4002

22. Mfcd00002534

23. P-acetaminobenzoic A

24. Nsc-4002

25. Dtxsid5024392

26. Chebi:46171

27. 04z20nmk31

28. Ncgc00090820-01

29. Acedoben [inn-spanish]

30. Acedobene [inn-french]

31. Acedobenum [inn-latin]

32. Dtxcid504392

33. 4-acetamidobenzoicacid

34. 4-acetamidobenzoic Acid;n-acetyl-paba;4'-carboxyacetanilide

35. Cas-556-08-1

36. 4-acetamido Benzoic Acid

37. Einecs 209-114-7

38. Unii-04z20nmk31

39. Ai3-16506

40. P-carboxyacetanilide

41. 4-'carboxyacetanilide

42. 4-acetamido-benzoic Acid

43. Para-acetamidobenzoic Acid

44. Acedoben [mart.]

45. 4-acetylamino-benzoic Acid

46. Acedoben [who-dd]

47. P-(acetylamino)benzoic Acid

48. Benzoic Acid, 4-acetamido-

49. Nciopen2_002351

50. Nciopen2_002391

51. Nciopen2_002646

52. Nciopen2_002848

53. Nciopen2_007737

54. Nciopen2_007777

55. Oprea1_415903

56. Schembl24320

57. 4-(acetylamino)-benzoic Acid

58. Mls002415768

59. 4-acetamidobenzoic Acid (4)

60. 4-acetamidobenzoic Acid, 98%

61. Chembl112687

62. P-acetaminophenylcarboxylic Acid

63. Nsc4002

64. Bdbm239165

65. Hms1715d16

66. Hms2269g12

67. Hms3264f12

68. Pharmakon1600-01502412

69. Hy-b1250

70. Para-acetamidobenzoic Acid (pacba)

71. Str03473

72. Tox21_111029

73. Tox21_200330

74. Ac1876

75. Nsc760374

76. Stl137727

77. N-(4-carboxyphenyl)acetic Acid Amide

78. Akos000104745

79. Tox21_111029_1

80. Ccg-213838

81. Db04500

82. Nsc-760374

83. Ncgc00090820-02

84. Ncgc00090820-03

85. Ncgc00257884-01

86. Smr000112099

87. Sy028998

88. A0013

89. Cs-0013043

90. Ns00009420

91. En300-17813

92. 8n-772

93. Ab00375897_07

94. Sr-01000868873

95. Q2823222

96. Sr-01000868873-2

97. W-105553

98. Z57042001

99. F9995-0288

100. Inchi=1/c9h9no3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5h,1h3,(h,10,11)(h,12,13

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₉NO₃
Molecular Weight	179.17 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	66.4
Heavy Atom Count	13
Formal Charge	0
Complexity	207
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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