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[ CAS No. 4887-91-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4887-91-6
Chemical Structure| 4887-91-6
Chemical Structure| 4887-91-6
Structure of 4887-91-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4887-91-6 ]

CAS No. :4887-91-6 MDL No. :MFCD26960762
Formula : C10H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :OIIZPYFXIHFYQR-UHFFFAOYSA-N
M.W : 194.66 Pubchem ID :10976381
Synonyms :

Calculated chemistry of [ 4887-91-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.68
TPSA : 28.68 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) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 2.5
Log Po/w (SILICOS-IT) : 3.75
Consensus Log Po/w : 3.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0316 mg/ml ; 0.000162 mol/l
Class : Soluble
Log S (Ali) : -4.04
Solubility : 0.0176 mg/ml ; 0.0000902 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.73
Solubility : 0.00365 mg/ml ; 0.0000187 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.82

Safety of [ 4887-91-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4887-91-6 ]

* 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 [ 4887-91-6 ]
  • Downstream synthetic route of [ 4887-91-6 ]

[ 4887-91-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 95-83-0 ]
  • [ 109-73-9 ]
  • [ 4887-91-6 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 13, p. 2453 - 2464,12
[2] Advanced Synthesis and Catalysis, 2012, vol. 354, # 13, p. 2453 - 2464
  • 2
  • [ 123-72-8 ]
  • [ 95-83-0 ]
  • [ 4887-91-6 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 34, p. 14245 - 14253
  • 3
  • [ 86569-52-0 ]
  • [ 4887-91-6 ]
Reference: [1] Chemistry of Natural Compounds, 1983, vol. 19, # 3, p. 196 - 198[2] Khimiya Prirodnykh Soedinenii, 1983, vol. 19, # 3, p. 207 - 209
  • 4
  • [ 95-83-0 ]
  • [ 71-36-3 ]
  • [ 5465-29-2 ]
  • [ 4887-91-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2010, vol. 83, # 7, p. 831 - 837
  • 5
  • [ 86569-48-4 ]
  • [ 4887-91-6 ]
Reference: [1] Chemistry of Natural Compounds, 1983, vol. 19, # 3, p. 196 - 198[2] Khimiya Prirodnykh Soedinenii, 1983, vol. 19, # 3, p. 207 - 209
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