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[ CAS No. 1342278-01-6 ] {[proInfo.proName]}

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Chemical Structure| 1342278-01-6
Chemical Structure| 1342278-01-6
Structure of 1342278-01-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1342278-01-6 ]

CAS No. :1342278-01-6 MDL No. :MFCD26142658
Formula : C16H14N4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :GDVRVPIXWXOKQO-UHFFFAOYSA-N
M.W : 326.37 Pubchem ID :60138149
Synonyms :

Calculated chemistry of [ 1342278-01-6 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.06
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 89.36
TPSA : 115.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.169 mg/ml ; 0.000516 mol/l
Class : Soluble
Log S (Ali) : -4.07
Solubility : 0.0278 mg/ml ; 0.000085 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.81
Solubility : 0.000502 mg/ml ; 0.00000154 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.7

Safety of [ 1342278-01-6 ]

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

Application In Synthesis of [ 1342278-01-6 ]

* 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 [ 1342278-01-6 ]

[ 1342278-01-6 ] Synthesis Path-Downstream   1~8

YieldReaction ConditionsOperation in experiment
59%
  • 2
  • [ 75-75-2 ]
  • [ 1342278-01-6 ]
  • [ 1342278-90-3 ]
YieldReaction ConditionsOperation in experiment
76% In methanol; acetone at 80℃; for 0.25h; Inert atmosphere; COMPOUND lbo-Mesl-(3-hydroxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea methanesulfonate. A solution of methansulfonic acid (1.53 M in acetone, 0.200 ml, freshly prepared) was added to mixture of lbo (0.091 g, 0.279 mmol) in acetone (3ml) and methanol (1ml) at 80°C (oil bath T.) under Argon. The solution was then stirred 80°C (oil bath T.) under Argon for 15 min. After cooling to room temperature, acetone (5 ml) was added. The solution was stored in the fridge overnight. The solid precipitate was then filtered, washed with acetone (2 ml), hexane (5 ml), and dried under vacuum. The pure lbo-Mes was obtained as an off white solid (0.090 g, 0.213 mmol, 76%). 1H NMR (400 MHz, DMSO-d6) δ 10.96 (s, 1H), 9.36 (m, 1H), 8.86 (d, J= 6.8 Hz, 2H), 8.36 (s, 1H), 8.33 (d, J= 6.8 Hz, 2H), 7.1 1 (t, J= 7.9 Hz, 1H), 7.08 (s, 1H), 6.70-6.68 (m, 2H), 6.63-6.61 (m, 1H), 4.26 (d, J= 6.0 Hz, 2H), 2.31 (s, 3H); HPLC purity 99.69% {tR = 6.560 min, Flow lml/min, [(MeOH/(0.1% TFA inH2O):40/60] ; HRMS (ESI +ve) m/z calculated for C16H14N4O2S (M + H)+ 327.0910, found 327.0938.
76% In methanol; acetone for 0.25h; Inert atmosphere; Heating;
  • 3
  • [ 1342278-01-6 ]
  • [ 1342278-94-7 ]
YieldReaction ConditionsOperation in experiment
96% With hydrogenchloride In 1,4-dioxane; acetone at 80℃; for 0.333333h; Inert atmosphere; COMPOUND lbo-HCll-(3-hydroxybenzyl)-3-(4-(pyridin-4-yl)thiazol-2-yl)urea. A solution of HCl (4 M in dioxane, 0.100 ml) was added to a solution of lbo (0.1 15 g, 0.352 mmol) in acetone (3ml) at 80°C (oil bath T.) under Argon. The solution was then stirred 80°C (oil bath T.) under Argon for 20 min. After cooling to room temperature, the solid precipitate was then filtered, washed with acetone (6 ml), hexane (6 ml), and dried under vacuum. The pure lbo- HCl was obtained as a pale yellow (0.123 g, 0.339 mmol, 96%). 1H NMR (400 MHz,DMSO-d6) 1 1.06-10.99 (m, 1H), 9.39 (bs, 1H), 8.82-8.84 (m, 2H), 8.32-8.28 (m, 3H), 7.23 (bs, 1H), 7.1 1 (t, J= 8.3 Hz, 1H), 6.70-6.78 (m, 2H), 6.64-6.61 (m, 1H), 4.27 (d, J= 5.9 Hz, 2H); HPLC purity 99.35% {tR = 6.553min, Flow lml/min, [(MeOH/(0.1% TFA inH2O):40/60] .
96% With hydrogenchloride In 1,4-dioxane; acetone for 0.333333h; Inert atmosphere; Heating;
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  • [ 5349-17-7 ]
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  • 5
  • [ 1342277-18-2 ]
  • [ 1342278-01-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrahydrofuran; acetonitrile / 0.33 h / 100 °C / 11377.6 Torr / Microwave irradiation; Autoclave 2: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere; Autoclave
  • 6
  • [ 1342276-76-9 ]
  • [ 73604-31-6 ]
  • [ 1342278-01-6 ]
  • 7
  • [ 30235-28-0 ]
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  • 8
  • [ 1342278-01-6 ]
  • C16H13FN4O4S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
98 %Chromat. With fluorosulfonyl fluoride; triethylamine In dimethyl sulfoxide; acetonitrile at 20℃;
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