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[ CAS No. 4886-29-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4886-29-7
Chemical Structure| 4886-29-7
Chemical Structure| 4886-29-7
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Product Details of [ 4886-29-7 ]

CAS No. :4886-29-7 MDL No. :MFCD18800924
Formula : C10H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :GAFJAHXSMPRMJQ-UHFFFAOYSA-N
M.W : 194.66 Pubchem ID :335471
Synonyms :

Calculated chemistry of [ 4886-29-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
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) : -4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 3.72
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 2.5
Log Po/w (SILICOS-IT) : 3.57
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) : -3.84
Solubility : 0.0283 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0189 mg/ml ; 0.0000969 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.00864 mg/ml ; 0.0000444 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.76

Safety of [ 4886-29-7 ]

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 [ 4886-29-7 ]

* 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 [ 4886-29-7 ]
  • Downstream synthetic route of [ 4886-29-7 ]

[ 4886-29-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 17537-17-6 ]
  • [ 78-84-2 ]
  • [ 4887-82-5 ]
  • [ 4886-29-7 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 22, p. 3425 - 3439
  • 2
  • [ 17537-17-6 ]
  • [ 78-84-2 ]
  • [ 4886-29-7 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 22, p. 3425 - 3439
  • 3
  • [ 95-83-0 ]
  • [ 79-31-2 ]
  • [ 4886-29-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1995, vol. 104, # 10, p. 605 - 612
  • 4
  • [ 75458-14-9 ]
  • [ 78-84-2 ]
  • [ 4886-29-7 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 22, p. 3425 - 3439
  • 5
  • [ 17537-17-6 ]
  • [ 78-84-2 ]
  • [ 4887-82-5 ]
  • [ 4886-29-7 ]
Reference: [1] Synthetic Communications, 2006, vol. 36, # 22, p. 3425 - 3439
  • 6
  • [ 86569-53-1 ]
  • [ 4886-29-7 ]
Reference: [1] Chemistry of Natural Compounds, 1983, vol. 19, # 3, p. 196 - 198[2] Khimiya Prirodnykh Soedinenii, 1983, vol. 19, # 3, p. 207 - 209
  • 7
  • [ 86569-49-5 ]
  • [ 4886-29-7 ]
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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