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[ CAS No. 26286-51-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 26286-51-1
Chemical Structure| 26286-51-1
Chemical Structure| 26286-51-1
Structure of 26286-51-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 26286-51-1 ]

CAS No. :26286-51-1 MDL No. :MFCD13689003
Formula : C10H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :TWNQAHMNBIOXCZ-UHFFFAOYSA-N
M.W : 203.20 Pubchem ID :56776534
Synonyms :

Calculated chemistry of [ 26286-51-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.35
TPSA : 63.64 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : -0.24
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.398 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.281 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.405 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 26286-51-1 ]

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 [ 26286-51-1 ]

* 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.

  • Downstream synthetic route of [ 26286-51-1 ]

[ 26286-51-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 26286-51-1 ]
  • [ 26286-55-5 ]
YieldReaction ConditionsOperation in experiment
98% With palladium 10% on activated carbon; hydrazine hydrate; In ethanol; for 1.0h;Reflux; Palladium-carbon 10% was added portion-wise during 10 min toa hot solution of 4 (4.52 g, 22.2 mmol) in dry ethanol (40 mL)containing hydrazine monohydrate (5.4 mL, 111 mmol). Themixture was heated under reflux for 1 h. The hot solution wasfiltered on a celite pad and the filtrate was evaporated under vacuum.The compound is obtained as yellow oil (98% yield). C10H11N3.MW: 173.21 g/mol. Mp 132-133 C. 1H NMR δ (ppm, 300 MHz,DMSO-d6) 2.09 (s, 3H, CH3), 4.88 (s, 2H, NH2), 6.62 (td, 1H, CH-C,J6 Hz), 6.87 (dd, 1H, CH-C-NH2, J9 Hz), 6.92 (d, 1H, CH-N,J3 Hz), 6.98 (dd, 1H, CH-C-N, J6 Hz), 7.04 (d, 1H, CH-N), 7.14(td, 1H, CH-C, J6 Hz). 13C NMR δ (ppm, 75 MHz, DMSO-d6) 13.17,116.20, 116.61, 121.17, 121.90, 127.85, 128.30, 129.96, 144.74, 144.92.MS (ESI+ , QTof, m/z): 173.8 [M+H]+.
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