CAS 551-93-9

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81 Related Intermediates

Chemistry

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Also known as: 551-93-9, 1-(2-aminophenyl)ethanone, O-aminoacetophenone, 2-acetylaniline, O-acetylaniline, O-aminoacetylbenzene

Molecular Formula

C₈H₉NO

Molecular Weight

135.16 g/mol

InChI Key

GTDQGKWDWVUKTI-UHFFFAOYSA-N

FDA UNII

69Y77091BC

O-aminoacetophenone is a natural product found in Castanopsis cuspidata, Streptomyces, and Vitis vinifera with data available.

1 2D Structure

CAS 551-93-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-aminophenyl)ethanone

2.1.2 InChI

InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3

2.1.3 InChI Key

GTDQGKWDWVUKTI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC=CC=C1N

2.2 Other Identifiers

2.2.1 UNII

69Y77091BC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-aminoacetophenone

2. 2-aminoacetophenone Hydrochloride

3. O-aminoacetophenone

4. Ortho-aminoacetophenone

2.3.2 Depositor-Supplied Synonyms

1. 551-93-9

2. 1-(2-aminophenyl)ethanone

3. O-aminoacetophenone

4. 2-acetylaniline

5. O-acetylaniline

6. O-aminoacetylbenzene

7. 1-acetyl-2-aminobenzene

8. Acetophenone, 2'-amino-

9. Ethanone, 1-(2-aminophenyl)-

10. 1-(2-aminophenyl)-ethanone

11. 1-(2-aminophenyl)ethan-1-one

12. Ortho-aminoacetophenone

13. 2'-amonioacetophenone

14. 2-acetylphenylamine

15. Nsc 8820

16. Mfcd00007717

17. O-aminophenyl Methyl Ketone

18. 1-(2-amino-phenyl)-ethanone

19. Nsc-8820

20. 69y77091bc

21. 125507-96-2

22. Ethanol, 1-(6-imino-2,4-cyclohexadien-1-ylidene)- (9ci)

23. 2'-aminoacetophenone, >=98%

24. Ethanone, 1-(aminophenyl)-

25. Unii-69y77091bc

26. Hsdb 5494

27. 6-acetyl-aniline

28. 2'aminoacetophenone

29. 5 Kaal

30. Einecs 209-002-8

31. O-amino Acetophenone

32. Orthoaminoacetophenone

33. 2`-aminoacetophenone

34. 1-acetyl-aminobenzene

35. 2'-amino Acetophenone

36. Ai3-04095

37. 1-(aminophenyl)-ethanone

38. Dsstox_cid_30784

39. 1-(2'-aminophenyl)ethanone

40. Dsstox_gsid_52213

41. 2'-aminoacetophenone, 98%

42. Schembl309044

43. 2-(methylcarbonyl)benzeneamine

44. 1-(2-aminophenyl)ethanone #

45. 1-(2-aminophenyl)-1-ethanone

46. Chembl2251601

47. Dtxsid4052213

48. Fema No. 3906

49. 1-(2-aminophenyl)ethane-1-one

50. Chebi:91110

51. Fema 3906

52. Gtdqgkwdwvukti-uhfffaoysa-

53. Nsc8820

54. 1-(2-aminophenyl)ethanone, 9ci

55. O-aminoacetophenone [hsdb]

56. Zinc164490

57. Cs-d1191

58. Hy-i0501

59. Str00923

60. 2'-aminoacetophenone [fhfi]

61. Tox21_304027

62. Stl146696

63. Akos000120944

64. Ps-4579

65. Ncgc00357236-01

66. 2'-aminoacetophenone, Analytical Standard

67. 27941-88-4

68. Ac-25881

69. Bp-21338

70. Cas-551-93-9

71. Sy001368

72. Db-014028

73. A0250

74. Am20060473

75. Ft-0611221

76. 2 Inverted Exclamation Mark -aminoacetophenone

77. 51a939

78. A929275

79. J-507741

80. W-105581

81. Q27163057

82. Vnj

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NO
Molecular Weight	135.16 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	135.068413911 g/mol
Monoisotopic Mass	135.068413911 g/mol
Topological Polar Surface Area	43.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	133
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 Metabolism/Metabolites

YIELDS 2-CARBOXAMIDO-4-METHYLQUINAZOLINE, 2-HYDROXYMETHYL-4-METHYLQUINAZOLINE, & 4-METHYLQUINAZOLINE IN PSEUDOMONAS. /FROM TABLE/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. A-30

2-AMINO-3-HYDROXYACETOPHENONE WAS ISOLATED FROM URINE OF RATS GIVEN 15 MG 2-AMINOACETOPHENONE/KG/DAY FOR 4 DAYS & FROM THE SUPERNATANT OF CULTURES OF RAT LIVER MICROSOMES INCUBATED WITH 2-AMINOACETOPHENONE FOR 2 HR AT 37 C.

PMID:5581083 KASEDA H ET AL; EXPERIENTIA 27 (4): 368 (1971)

IN CELL-FREE EXTRACTS OF BACILLUS SUBTILIS, 2'-AMINOACETOPHENONE WAS UTILIZED AS RAPIDLY AS AMINOACETONE.

HIGGINS IJ ET AL; NATURE (LONDON) 215 (5103): 887 (1967)

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