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[ CAS No. 87802-11-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 87802-11-7
Chemical Structure| 87802-11-7
Chemical Structure| 87802-11-7
Structure of 87802-11-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87802-11-7 ]

CAS No. :87802-11-7 MDL No. :MFCD04972050
Formula : C10H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WGAOEHZSJWVLBY-UHFFFAOYSA-N
M.W : 209.63 Pubchem ID :4777711
Synonyms :

Calculated chemistry of [ 87802-11-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.59
TPSA : 42.09 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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.109 mg/ml ; 0.000519 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0829 mg/ml ; 0.000395 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0218 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 87802-11-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 87802-11-7 ]

* 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 [ 87802-11-7 ]
  • Downstream synthetic route of [ 87802-11-7 ]

[ 87802-11-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 87802-11-7 ]
  • [ 59908-47-3 ]
Reference: [1] Patent: KR101725451, 2017, B1,
  • 2
  • [ 87802-11-7 ]
  • [ 53590-49-1 ]
Reference: [1] Synlett, 2007, # 11, p. 1707 - 1710
[2] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 561 - 577
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