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[ CAS No. 906745-11-7 ] {[proInfo.proName]}

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Chemical Structure| 906745-11-7
Chemical Structure| 906745-11-7
Structure of 906745-11-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 906745-11-7 ]

CAS No. :906745-11-7 MDL No. :MFCD22381909
Formula : C10H14N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NMNLEGGOBKZYGQ-UHFFFAOYSA-N
M.W : 210.23 Pubchem ID :57421818
Synonyms :

Calculated chemistry of [ 906745-11-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.51
TPSA : 71.45 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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : 0.67
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 3.02 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.48 mg/ml ; 0.00705 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.822 mg/ml ; 0.00391 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 906745-11-7 ]

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 [ 906745-11-7 ]

* 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 [ 906745-11-7 ]

[ 906745-11-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 906743-64-4 ]
  • [ 906745-11-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogen In ethanol at 20℃; for 1.5h; 78 10% Palladium-carbon (catalytic amount) was added to an ethanol (20 ml) solution containing the resulting compound (240 mg), and in a hydrogen gas atmosphere, this was stirred at room temperature under normal pressure for 1.5 hours. The catalyst was removed by filtration, and the resulting filtrate was concentrated under reduced pressure to obtain tert-butyl (5-hydroxypyridin-3-yl)carbamate (167 mg).
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