CAS 99-50-3

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Also known as: Protocatechuic acid, 99-50-3, 4-carboxy-1,2-dihydroxybenzene, Protocatehuic acid, Protocatechuate, Benzoic acid, 3,4-dihydroxy-

Molecular Formula

C₇H₆O₄

Molecular Weight

154.12 g/mol

InChI Key

YQUVCSBJEUQKSH-UHFFFAOYSA-N

FDA UNII

36R5QJ8L4B

Protocatechuic acid is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

CAS 99-50-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dihydroxybenzoic acid

2.1.2 InChI

InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

2.1.3 InChI Key

YQUVCSBJEUQKSH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

36R5QJ8L4B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Protocatechuic Acid

2. Protocatechuic Acid, Carboxy-14c-labeled

3. Protocatechuic Acid, Monosodium Salt

2.3.2 Depositor-Supplied Synonyms

1. Protocatechuic Acid

2. 99-50-3

3. 4-carboxy-1,2-dihydroxybenzene

4. Protocatehuic Acid

5. Protocatechuate

6. Benzoic Acid, 3,4-dihydroxy-

7. 4,5-dihydroxybenzoic Acid

8. Mfcd00002509

9. Catechol-4-carboxylic Acid

10. Ccris 6291

11. 3, 4-dihydroxybenzoic Acid

12. Chembl37537

13. Mls000737807

14. 36r5qj8l4b

15. Einecs 202-760-0

16. Chebi:36062

17. Nsc 16631

18. Brn 1448841

19. Nsc-16631

20. 1ykp

21. Protocatechuic Acid Polymer

22. 3,4-dihydroxy Benzoic Acid

23. Nsc16631

24. Db03946

25. Smr000528167

26. Unii-36r5qj8l4b

27. C00230

28. D-3487

29. Hypogallic Acid

30. B-resorcylate

31. Beta-resorcylate

32. Protocatechuicacid

33. B-resorcylic Acid

34. 4fht

35. Protacatechuic Acid

36. Zincselenite

37. Carbohydroquinonic Acid

38. Cid_72

39. Protocatechuic Acid,(s)

40. Protocatechoic Acid

41. Dsstox_cid_1212

42. Protocatechuic Acid (m1)

43. Bmse000328

44. 3,4-dihydroxy-benzoic Acid

45. Dsstox_rid_76012

46. Dsstox_gsid_21212

47. Schembl39435

48. 3,4-dihydroxybenzoate, Viii

49. Pyrocatechol-4-carboxylic Acid

50. Dtxsid4021212

51. Fema No. 4430

52. Protocatechuic Acid [mi]

53. Zinc13246

54. Protocatechuic Acid (pca)

55. Hms2270a17

56. Kuc104409n

57. Act07872

58. Hy-n0294

59. Tox21_200167

60. Bbl012232

61. Bdbm50100861

62. Dihydroxybenzoic Acid, 3,4-

63. S3975

64. Stl163570

65. Akos000119632

66. Ac-9617

67. Ccg-207950

68. Cs-6092

69. Ksc-10-128

70. Cas-99-50-3

71. Oxidative Polymer Of Protocatechuic Acid

72. Ncgc00246757-01

73. Ncgc00246757-02

74. Ncgc00257721-01

75. 3,4-dihydroxybenzoic Acid [inci]

76. As-10808

77. Sy014104

78. Db-021903

79. Am20060767

80. Ft-0600028

81. N2466

82. 3,4-dihydroxybenzoic Acid, >=97.0% (t)

83. 3,4-dihydroxybenzoic Acid, Analytical Standard

84. F11285

85. 3,4-dihydroxybenzoate;3,4-dihydroxybenzoic Acid

86. 002d509

87. A846038

88. Ae-562/40524392

89. Droxidopa Metabolite (protocatechoic Acid)

90. Q418599

91. 976c8cce-b25d-4e0a-9a6f-3ceea7a6964f

92. 3,4-dihydroxybenzoic Acid, Vetec(tm) Reagent Grade, 97%

93. Protocatechuic Acid, Primary Pharmaceutical Reference Standard

94. Protocatechoic Acid (constituent Of Maritime Pine) [dsc]

95. Protocatechuic Acid, United States Pharmacopeia (usp) Reference Standard

96. 1225528-47-1

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₆O₄
Molecular Weight	154.12 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	154.02660867 g/mol
Monoisotopic Mass	154.02660867 g/mol
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	157
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 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anticarcinogenic Agents

Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)

4.2 Metabolism/Metabolites

Protocatehuic acid is a known human metabolite of 3,4-dihydroxyphenylacetic acid.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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