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[ CAS No. 5336-90-3 ] {[proInfo.proName]}

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Chemical Structure| 5336-90-3
Chemical Structure| 5336-90-3
Structure of 5336-90-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5336-90-3 ]

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Product Details of [ 5336-90-3 ]

CAS No. :5336-90-3 MDL No. :MFCD00009734
Formula : C14H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IYRYQBAAHMBIFT-UHFFFAOYSA-N
M.W : 223.23 Pubchem ID :94721
Synonyms :

Calculated chemistry of [ 5336-90-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.21
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0528 mg/ml ; 0.000237 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0481 mg/ml ; 0.000216 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00391 mg/ml ; 0.0000175 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 5336-90-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5336-90-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 5336-90-3 ]
  • Downstream synthetic route of [ 5336-90-3 ]

[ 5336-90-3 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 723-89-7 ]
  • [ 5336-90-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 1982, vol. 17, # 4, p. 371 - 381
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2011, vol. 50, # 4, p. 580 - 586
[3] Chemische Berichte, 1922, vol. 55, p. 1606
[4] Journal fuer Praktische Chemie (Leipzig), 1930, vol. <2>128, p. 1,23
  • 2
  • [ 298-46-4 ]
  • [ 260-94-6 ]
  • [ 885-23-4 ]
  • [ 5336-90-3 ]
  • [ 1007228-53-6 ]
Reference: [1] Journal of the American Society for Mass Spectrometry, 2015, vol. 26, # 10, p. 1676 - 1685
  • 3
  • [ 109392-90-7 ]
  • [ 5336-90-3 ]
  • [ 578-95-0 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 17, p. 5189 - 5196
  • 4
  • [ 885-23-4 ]
  • [ 5336-90-3 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 1543
[2] Med. Ch. I.G., 1936, vol. 3, p. 41,48
  • 5
  • [ 5326-19-2 ]
  • [ 5336-90-3 ]
Reference: [1] Chemische Berichte, 1928, vol. 61, p. 2044
  • 6
  • [ 409109-11-1 ]
  • [ 5336-90-3 ]
Reference: [1] Zhurnal Obshchei Khimii, 1953, vol. 23, p. 868,872,873;engl.Ausg.S.909,912,913
  • 7
  • [ 502915-77-7 ]
  • [ 5336-90-3 ]
Reference: [1] Zhurnal Obshchei Khimii, 1953, vol. 23, p. 868,872,873;engl.Ausg.S.909,912,913
  • 8
  • [ 68818-77-9 ]
  • [ 5336-90-3 ]
Reference: [1] Chemische Berichte, 1928, vol. 61, p. 2044
  • 9
  • [ 7647-01-0 ]
  • [ 723-89-7 ]
  • [ 7732-18-5 ]
  • [ 5336-90-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1930, vol. <2>128, p. 1,23
  • 10
  • [ 5336-90-3 ]
  • [ 108-95-2 ]
  • [ 109392-90-7 ]
Reference: [1] Patent: US5491072, 1996, A,
[2] Patent: US5521103, 1996, A,
  • 11
  • [ 5336-90-3 ]
  • [ 109392-90-7 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 17, p. 5189 - 5196
[2] Journal of Organic Chemistry, 2011, vol. 76, # 4, p. 1072 - 1085
[3] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2011, vol. 78, # 1, p. 401 - 409
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