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[ CAS No. 103041-38-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 103041-38-9
Chemical Structure| 103041-38-9
Structure of 103041-38-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 103041-38-9 ]

CAS No. :103041-38-9 MDL No. :MFCD09833621
Formula : C10H14N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UITNIDFEANEWPC-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :11984503
Synonyms :

Calculated chemistry of [ 103041-38-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.06
TPSA : 51.22 ?2

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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.32 mg/ml ; 0.00678 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.478 mg/ml ; 0.00246 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0827 mg/ml ; 0.000426 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 103041-38-9 ]

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

Application In Synthesis of [ 103041-38-9 ]

* 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 [ 103041-38-9 ]
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