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CAS 1821-12-1

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Also known as: 4-phenylbutanoic acid, 1821-12-1, Benzenebutanoic acid, Benzenebutyric acid, Phenylbutyrate, Phenylbutyric acid

Molecular Formula

C₁₀H₁₂O₂

Molecular Weight

164.20 g/mol

InChI Key

OBKXEAXTFZPCHS-UHFFFAOYSA-N

FDA UNII

7WY7YBI87E

4-phenylbutyric acid is a natural product found in Streptomyces with data available.

Phenylbutyric acid is a Nitrogen Binding Agent. The mechanism of action of phenylbutyric acid is as an Ammonium Ion Binding Activity.

1 2D Structure

CAS 1821-12-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-phenylbutanoic acid

2.1.2 InChI

InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

2.1.3 InChI Key

OBKXEAXTFZPCHS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CCCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

7WY7YBI87E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-phenylbutyrate

2. 4-phenylbutyric Acid, Calcium Salt

3. 4-phenylbutyric Acid, Sodium Salt

4. Ammonaps

5. Buphenyl

6. Sodium 4-phenylbutanoate

7. Sodium 4-phenylbutyrate

8. Sodium Phenylbutyrate

2.3.2 Depositor-Supplied Synonyms

1. 4-phenylbutanoic Acid

2. 1821-12-1

3. Benzenebutanoic Acid

4. Benzenebutyric Acid

5. Phenylbutyrate

6. Phenylbutyric Acid

7. Gamma-phenylbutyric Acid

8. Omega-phenylbutanoic Acid

9. Butyric Acid, 4-phenyl-

10. 4-phenyl-butanoic Acid

11. 4-phenyl-n-butyric Acid

12. 1-phenylbutyric Acid

13. Gamma-phenyl-butyric Acid

14. 4-phenyl-butyric Acid

15. Omega-phenylbutyric Acid

16. Chebi:41500

17. Phenylbutanoic Acid

18. .gamma.-phenylbutyric Acid

19. Gamma-phenyl-n-butyric Acid

20. Mfcd00004403

21. .omega.-phenylbutanoic Acid

22. 7wy7ybi87e

23. Mls000069408

24. Pba

25. 4-phenylbutyric Acid (4-pba)

26. Nsc-295

27. Smr000059104

28. 4-phenyl Butyric Acid

29. Nsc 295

30. Gamma-phenylbutanoic Acid

31. Ncgc00018113-03

32. Einecs 217-341-8

33. Hdinhib_000004

34. Unii-7wy7ybi87e

35. Benzenebutyrate

36. Benzenebutanoate

37. Ai3-12065

38. G-phenylbutyrate

39. G-phenylbutanoate

40. W-phenylbutanoate

41. G-phenyl-butyrate

42. 4-phenyl-butyrate

43. 2-methyl-1-phenyl-propan-2-amine

44. Gamma-phenylbutyrate

45. G-phenylbutyric Acid

46. Gamma-phenylbutanoate

47. Omega-phenylbutanoate

48. 4-phenyl-n-butyrate

49. G-phenylbutanoic Acid

50. Gamma-phenyl-butyrate

51. W-phenylbutanoic Acid

52. 4-phenylbutyric Acid Sodium 100 Microg/ml In Acetonitrile:water

53. G-phenyl-butyric Acid

54. Spectrum_001331

55. 2ay7

56. 3tz2

57. Opera_id_387

58. Specplus_000814

59. Spectrum2_001798

60. Spectrum3_000782

61. Spectrum4_000092

62. Spectrum5_001003

63. 4-pba;benzenebutyric Acid

64. Bmse000701

65. Epitope Id:167707

66. Ec 217-341-8

67. Schembl1716

68. Chembl1469

69. 3-phenylpropylcarboxylic Acid

70. 4-phenolsulfonic Acid Sodium

71. 4-phenylbutyric Acid, 99%

72. Bspbio_002484

73. Kbiogr_000384

74. Kbioss_001811

75. Mls001076482

76. Divk1c_006910

77. Spbio_001755

78. .gamma.-phenyl-n-butyric Acid

79. Gtpl8480

80. Nsc295

81. Dtxsid2037631

82. Kbio1_001854

83. Kbio2_001811

84. Kbio2_004379

85. Kbio2_006947

86. Kbio3_001704

87. Obkxeaxtfzpchs-uhfffaoysa-

88. Zinc56568

89. Hms2234g14

90. Hms3259m07

91. Bcp10715

92. Cs-d1686

93. Hy-a0281

94. Str05306

95. Bdbm50480960

96. Ccg-39733

97. Cx1106

98. S3592

99. Stl164372

100. Akos000154540

101. Ac-3254

102. Am84635

103. Db06819

104. Nc00469

105. Ps-4322

106. Ncgc00018113-01

107. Ncgc00018113-02

108. Ncgc00018113-04

109. Ncgc00018113-18

110. Nci60_002455

111. Nci60_020145

112. Sy004771

113. Ft-0619401

114. Ft-0673736

115. P0643

116. En300-35719

117. C21793

118. A812651

119. Q-200507

120. Brd-k67102207-001-02-6

121. Brd-k67102207-236-01-0

122. Q27088364

123. F2190-0002

124. 1262970-43-3

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.20 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	164.083729621 g/mol
Monoisotopic Mass	164.083729621 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	137
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

4 Drug and Medication Information

4.1 Drug Indication

Adjunctive therapy for the management of chronic urea cycle disorders due to deficiencies in carbamylphosphate (CPS), ornithine transcarbamylase (OTC), or argininosuccinic acid synthetase. it is indicated in all neonatal- onset efficiency presenting within the first 28 days of life. Also indicated in patients with late-onset, presenting after the first month of life with a history of hyperammonemic encephalopathy.

FDA Label

5 Pharmacology and Biochemistry

5.1 Pharmacology

Decreases elevated plasma ammonia glutamine levels

5.2 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

5.3 FDA Pharmacological Classification

5.3.1 Active Moiety

PHENYLBUTYRIC ACID

5.3.2 FDA UNII

7WY7YBI87E

5.3.3 Pharmacological Classes

Established Pharmacologic Class [EPC] - Nitrogen Binding Agent

5.4 Absorption, Distribution and Excretion

Absorption

Under fasting condition the Cmax of a single orally ingested 5g tablet and 5g powder after 1 hour are respectively 218mcg/ml and 195mcg/ml. The effect of food on phenylbutyrate absorption is still unknown.

Route of Elimination

The major route of elimination is the kidneys as phenylacetylglutamine.

Volume of Distribution

The volume of distribution of phenylbutyrate is 0.2 l/kg.

Clearance

Within 24 hours 80-100% of the administered dose in eliminated in the urine as pheylacetylglutamine.

5.5 Metabolism/Metabolites

The overall disposition of sodium phenylbutyrate and its metabolites has not been characterized fully. However, the drug is known to be metabolized to phenylacetate and subsequently to phenylacetylglutamine. Metabolism of phenylbutyrate occurs mainly in liver and kidney.

5.6 Biological Half-Life

For sodium phenylbutyrate the half life is 0.77 hours. For phenylacetate the half life is 1.15 hours.

5.7 Mechanism of Action

Sodium phenylbutyrate is a pro-drug that is metabolized to the active compound phenylacetate. Phenylacetate conjuages with glutamine via acetylation reaction to form the product phenylacetylglutamine, which is excreted by the kidneys. This provides an alternative mechanism for waste nitrogen excretion.

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