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[ CAS No. 929302-18-1 ] {[proInfo.proName]}

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Chemical Structure| 929302-18-1
Chemical Structure| 929302-18-1
Structure of 929302-18-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 929302-18-1 ]

CAS No. :929302-18-1 MDL No. :MFCD09835396
Formula : C12H23ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SZACTFROZQQOJB-UHFFFAOYSA-N
M.W : 262.78 Pubchem ID :24820549
Synonyms :

Calculated chemistry of [ 929302-18-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.51
TPSA : 41.57 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.947 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 1.16 mg/ml ; 0.00442 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.1
Solubility : 2.07 mg/ml ; 0.00789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.74

Safety of [ 929302-18-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 929302-18-1 ]

* 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 [ 929302-18-1 ]
  • Downstream synthetic route of [ 929302-18-1 ]

[ 929302-18-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 929301-99-5 ]
  • [ 929302-18-1 ]
Reference: [1] Patent: WO2007/30061, 2007, A1, . Location in patent: Page/Page column 91; 92
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