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[ CAS No. 63010-71-9 ] {[proInfo.proName]}

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Chemical Structure| 63010-71-9
Chemical Structure| 63010-71-9
Structure of 63010-71-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 63010-71-9 ]

CAS No. :63010-71-9 MDL No. :MFCD00272395
Formula : C9H6FNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :HTELWJVKZKSAQI-UHFFFAOYSA-N
M.W : 163.15 Pubchem ID :2737334
Synonyms :

Calculated chemistry of [ 63010-71-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.72
TPSA : 33.12 ?2

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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.16 mg/ml ; 0.0071 mol/l
Class : Soluble
Log S (Ali) : -1.37
Solubility : 7.0 mg/ml ; 0.0429 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0657 mg/ml ; 0.000403 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 63010-71-9 ]

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

Application In Synthesis of [ 63010-71-9 ]

* 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.

  • Downstream synthetic route of [ 63010-71-9 ]

[ 63010-71-9 ] Synthesis Path-Downstream   1~4

  • 4
  • [ 63010-71-9 ]
  • <i>N</i>,<i>N</i>-diethyl-<i>N</i>'-(8-fluoro-quinolin-4-yl)-propane-1,3-diamine [ No CAS ]
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