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[ CAS No. 84418-43-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84418-43-9
Chemical Structure| 84418-43-9
Structure of 84418-43-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 84418-43-9 ]

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Product Details of [ 84418-43-9 ]

CAS No. :84418-43-9 MDL No. :MFCD00237376
Formula : C15H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZZOKVYOCRSMTSS-UHFFFAOYSA-N
M.W : 239.27 Pubchem ID :736301
Synonyms :

Calculated chemistry of [ 84418-43-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.88
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.087 mg/ml ; 0.000363 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0537 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.7
Solubility : 0.00481 mg/ml ; 0.0000201 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 84418-43-9 ]

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 [ 84418-43-9 ]

* 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 [ 84418-43-9 ]
  • Downstream synthetic route of [ 84418-43-9 ]

[ 84418-43-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 24324-17-2 ]
  • [ 917-61-3 ]
  • [ 84418-43-9 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 5, p. 661 - 665
  • 2
  • [ 27958-09-4 ]
  • [ 82911-69-1 ]
  • [ 84418-43-9 ]
Reference: [1] Patent: US2005/36997, 2005, A1,
  • 3
  • [ 28920-43-6 ]
  • [ 84418-43-9 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 24, p. 3861 - 3862
[2] Synthetic Communications, 1996, vol. 26, # 17, p. 3237 - 3239
  • 4
  • [ 82911-69-1 ]
  • [ 84418-43-9 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 17, p. 3237 - 3239
  • 5
  • [ 120542-17-8 ]
  • [ 84418-43-9 ]
Reference: [1] Synthesis, 1988, # 12, p. 992 - 994
  • 6
  • [ 24324-17-2 ]
  • [ 84418-43-9 ]
Reference: [1] Synthesis, 1988, # 12, p. 992 - 994
  • 7
  • [ 1150634-06-2 ]
  • [ 84418-43-9 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 11, p. 2464 - 2467
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