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[ CAS No. 94268-29-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 94268-29-8
Chemical Structure| 94268-29-8
Structure of 94268-29-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 94268-29-8 ]

CAS No. :94268-29-8 MDL No. :MFCD08460706
Formula : C10H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :OUCUIYOUNRIDRM-UHFFFAOYSA-N
M.W : 194.66 Pubchem ID :55254991
Synonyms :

Calculated chemistry of [ 94268-29-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.3
TPSA : 35.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.642 mg/ml ; 0.0033 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.19 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.147 mg/ml ; 0.000757 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 94268-29-8 ]

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 [ 94268-29-8 ]

* 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 [ 94268-29-8 ]
  • Downstream synthetic route of [ 94268-29-8 ]

[ 94268-29-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 126747-14-6 ]
  • [ 94268-29-8 ]
Reference: [1] Patent: WO2014/8197, 2014, A1,
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