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[ CAS No. 1388893-25-1 ] {[proInfo.proName]}

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Chemical Structure| 1388893-25-1
Chemical Structure| 1388893-25-1
Structure of 1388893-25-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1388893-25-1 ]

CAS No. :1388893-25-1 MDL No. :MFCD24369756
Formula : C8H19ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MIJSXIADUYWAAR-UHFFFAOYSA-N
M.W :178.70 Pubchem ID :66750113
Synonyms :

Calculated chemistry of [ 1388893-25-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.02
TPSA : 29.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.82 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 3.73 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.81
Solubility : 27.5 mg/ml ; 0.154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 1388893-25-1 ]

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 [ 1388893-25-1 ]

* 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 [ 1388893-25-1 ]
  • Downstream synthetic route of [ 1388893-25-1 ]

[ 1388893-25-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1286275-84-0 ]
  • [ 1388893-25-1 ]
Reference: [1] Patent: WO2012/20215, 2012, A1, . Location in patent: Page/Page column 81
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