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[ CAS No. 38896-30-9 ] Methyl quinoline-6-carboxylate

Cat. No.: A354547
Chemical Structure| 38896-30-9
Chemical Structure| 38896-30-9
Structure of 38896-30-9 * Storage: Inert atmosphere,Room Temperature
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Product Details of [ 38896-30-9 ]

CAS No. :38896-30-9 MDL No. :MFCD00956766
Formula : C11H9NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XSRWQTDEIOHXSL-UHFFFAOYSA-N
M.W : 187.20 Pubchem ID :736812
Synonyms :

Calculated chemistry of [ 38896-30-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.02
TPSA : 39.19 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.279 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.349 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0312 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 38896-30-9 ]

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

Application In Synthesis of [ 38896-30-9 ]

* 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 [ 38896-30-9 ]
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