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Overview of CAS 62-23-7

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4NB
PharmaCompass
  • Chemistry
4NB
Also known as: P-nitrobenzoic acid, 62-23-7, Benzoic acid, 4-nitro-, Nitrodracylic acid, 4-nitrodracylic acid, 1-carboxy-4-nitrobenzene
Molecular Formula
C7H5NO4
Molecular Weight
167.12  g/mol
InChI Key
OTLNPYWUJOZPPA-UHFFFAOYSA-N
FDA UNII
G83NWR61OW

1 2D Structure

4NB

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
2.1.2 InChI Key
OTLNPYWUJOZPPA-UHFFFAOYSA-N
2.1.3 Canonical SMILES
C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
G83NWR61OW
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. P-nitrobenzoic Acid

2. 62-23-7

3. Benzoic Acid, 4-nitro-

4. Nitrodracylic Acid

5. 4-nitrodracylic Acid

6. 1-carboxy-4-nitrobenzene

7. Benzoic Acid, P-nitro-

8. P-nitrobenzoicacid

9. P-nitrobenzenecarboxylic Acid

10. Kyselina P-nitrobenzoova

11. P-nitrodracylic Acid

12. Para-nitrobenzoic Acid

13. 4-nitro-benzoic Acid

14. Unii-g83nwr61ow

15. Nsc 7707

16. P-nitro Benzoic Acid

17. Ccris 1185

18. Hsdb 2140

19. Kyselina P-nitrobenzoova [czech]

20. Einecs 200-526-2

21. Ai3-00149

22. Chembl101263

23. Chebi:262350

24. Otlnpywujozppa-uhfffaoysa-n

25. Mfcd00007352

26. Sbb058196

27. Dsstox_cid_966

28. St50406177

29. Dsstox_rid_75894

30. Dsstox_gsid_20966

31. Cas-62-23-7

32. 4-nitrobenzoicacid

33. 1044278-58-1

34. P-nitro-benzoicacid

35. 4nb

36. P-nitro-benzoic Acid

37. Pnba

38. 4- Nitrobenzoic Acid

39. 4-nitro Benzoic Acid

40. Tetracaine Impurity 7

41. Pubchem15437

42. Ac1l1ltl

43. Ac1q5aro

44. Wln: Wnr Dvq

45. Acmc-209n0y

46. 4-nitrobenzoic Acid, 98%

47. G83nwr61ow

48. Schembl43476

49. 4-nitrobenzenecarboxylic Acid

50. Ksc352q9h

51. Mls002454442

52. Ac1q734g

53. Dtxsid3020966

54. Schembl15630318

55. Ctk2f2893

56. Ks-00000cbd

57. Nsc7707

58. Molport-001-779-751

59. Hms3041d05

60. Ls-43

61. 35363-49-6 (silver Salt)

62. Nsc-7707

63. Str01385

64. Zinc1688307

65. 3847-57-2 (hydrochloride Salt)

66. Tox21_201258

67. Tox21_300131

68. Anw-34112

69. Bdbm50405310

70. Stl168880

71. 4-nitrobenzoic Acid, Puriss., 99%

72. Akos000118872

73. Akos015831344

74. Akos024268501

75. Cs-w020075

76. Ls10118

77. Mcule-9990648682

78. Rp22973

79. Rtr-021387

80. Tra0058979

81. Ncgc00091607-01

82. Ncgc00091607-02

83. Ncgc00091607-03

84. Ncgc00091607-04

85. Ncgc00253917-01

86. Ncgc00258810-01

87. Ac-10993

88. Aj-29926

89. Ak-77655

90. An-23721

91. Bp-30196

92. Br-77655

93. Kb-72791

94. Sc-92708

95. Smr001252222

96. Ab1003228

97. Kb-204531

98. St2411572

99. Tr-021387

100. A8599

101. Bg00905679

102. Bg01502169

103. Ft-0619175

104. N0156

105. C18625

106. M-6071

107. 4-nitrobenzoic Acid, Purum, >=98.0% (hplc)

108. Ae-562/40227261

109. 4-nitrobenzoic Acid, Vetec(tm) Reagent Grade, 98%

110. I01-6928

111. W-105029

112. Z57127484

113. F2191-0089

114. 4-nitrobenzoic Acid, United States Pharmacopeia (usp) Reference Standard

115. Inchi=1/c7h5no4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4h,(h,9,10

116. P-nitrobenzoic Acid (see Also: P-nitrobenzoyl Chloride(cas 122-04-3))

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 167.12 g/mol
Molecular Formula C7H5NO4
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass167.022 g/mol
Monoisotopic Mass167.022 g/mol
Topological Polar Surface Area83.1 A^2
Heavy Atom Count12
Formal Charge0
Complexity190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Absorption, Distribution and Excretion

POSSIBLE ABSORPTION FROM SKIN OF GUINEA PIG. /FROM TABLE/

Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1838


EXCRETED PRINCIPALLY UNCHANGED, ABOUT 10-20% REDUCED TO P-AMINOBENZOIC ACID AND ACETYLATED. /FROM TABLE/

Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1838


4.2 Metabolism/Metabolites

THE NITRO GROUP OF P-NITROBENZOIC ACID IS REDUCED BY LIVER MICROSOMAL ENZYMES TO P-AMINOBENZOIC ACID. /FROM TABLE/

Hayes, W. J., Jr. Toxicology of Pesticides Baltimore: Williams & Wilkins, 1975., p. 112


Eleven strains of Pseudomonas were isolated by selective enrichment on 4-nitrotoluene. They an utilized 4-nitrotoluene, 4-nitrobenzyl alcohol or 4-nitrobenzoate as sole sources of carbon and nitrogen. One strain, TW3, was used for more detailed studies. 4-Nitrotoluene-grown cells of TW3 take up O2 when incubated in the presence of 4-nitrobenzyl alcohol, 4-nitrobenzaldehyde and 4-nitrobenzoate. PHLC analysis of culture supernatants showed that 4-nitrobenzaldehyde and 4-nitrobenzoate were formed when 4-nitrotoluene-grown cells were incubated with 4-nitrobenzyl alcohol, whereas only 4-nitrobenzoate was found when they were incubated with 4-nitrobenzaldehyde. ... It is proposed that the pathway for 4-nitrotoluene catabolism proceeds via 4-nitrobenzyl alcohol, 4-nitrobenzaldehyde and 4-nitrobenzoate and ultimately to protocatechuate with release of the nitro group as ammonium.

Rhys-Williams W et al; J Gen Microbiol 139 (9): 1967-72 (1993)


The metabolism of the nitrotoluenes was compared in hepatocytes isolated from male Fischer 344 rats. ... Metabolites were separated by reverse phase HPLC and identified by coelution with standards on HPLC, specific enzyme hydrolysis and GC-MS analysis. 4-Nitrotoluene was metabolized to s-(4-nitrobenzyl) glutathione (68%), 4-nitrobenzyl alcohol (12%), sulfate and glucuronide conjugates of 4-nitrobenzyl alcohol (6%) and 4-nitrobenzoic acid (2%) (expressed as percentage of total metabolism).

Debethizy JD, Rickert DE; Drug Metab Dispos 12 (1): 45-50 (1984)


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