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[ CAS No. 1229194-11-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 1229194-11-9
Chemical Structure| 1229194-11-9
Structure of 1229194-11-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1229194-11-9 ]

CAS No. :1229194-11-9 MDL No. :MFCD28400751
Formula : C31H40ClN7O8S2 Boiling Point : -
Linear Structure Formula :- InChI Key :PSMMNJNZVZZNOI-SJILXJHISA-N
M.W : 738.27 Pubchem ID :25022378
Synonyms :
DU-176b monohydrate;DU-176b

Calculated chemistry of [ 1229194-11-9 ]

Physicochemical Properties

Num. heavy atoms : 49
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.42
Num. rotatable bonds : 11
Num. H-bond acceptors : 11.0
Num. H-bond donors : 5.0
Molar Refractivity : 187.55
TPSA : 236.85 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.28
Log Po/w (XLOGP3) : -0.3
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : -0.24
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.7

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.129 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.0451 mg/ml ; 0.0000611 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.41
Solubility : 0.00287 mg/ml ; 0.00000389 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.93

Safety of [ 1229194-11-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P273-P301+P312-P305+P351+P338-P314 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1229194-11-9 ]

* 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 [ 1229194-11-9 ]

[ 1229194-11-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 480449-70-5 ]
  • [ 6192-52-5 ]
  • [ 1229194-11-9 ]
YieldReaction ConditionsOperation in experiment
97.2% In ethanol; lithium hydroxide monohydrate at 70℃; for 2h; 4 <Example 4> Preparation of N1-(5-chloropyridin-2-yl)-N2-((1S,2R,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide tosylate monohydrate 12 g (0.022 mol) of the compound of Example 3 was put into the reactor, 72 mL of ethyl alcohol and 24 mL of purified water were put into the reactor, 4.4 g (0.023 mol) of p-toluenesulfonic acid monohydrate was added, and the reaction solution was heated to 70° C. It heated up and stirred for 2 hours.The reaction solution was cooled to 20 °C, stirred for 1 hour, filtered, and dried under reduced pressure to obtain 15.5 g (0.021 mol, yield 97.2%) of the title compound.
  • 2
  • [ 929693-36-7 ]
  • [ 1229194-11-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: dichloro sulfoxide / dichloromethane / 4 h / 10 °C 1.2: 6 h / 20 °C 2.1: triphenylphosphine; diethylazodicarboxylate / tetrahydrofuran / 14 h / 10 - 45 °C 3.1: hydrazine / methanol / 6 h / 30 - 65 °C 4.1: triethylamine / acetonitrile / 10 h / 20 - 60 °C 5.1: ethanol; lithium hydroxide monohydrate / 2 h / 70 °C
  • 3
  • [ 2812463-80-0 ]
  • [ 1229194-11-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triphenylphosphine; diethylazodicarboxylate / tetrahydrofuran / 14 h / 10 - 45 °C 2: hydrazine / methanol / 6 h / 30 - 65 °C 3: triethylamine / acetonitrile / 10 h / 20 - 60 °C 4: ethanol; lithium hydroxide monohydrate / 2 h / 70 °C
  • 4
  • [ 2812463-82-2 ]
  • [ 1229194-11-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hydrazine / methanol / 6 h / 30 - 65 °C 2: triethylamine / acetonitrile / 10 h / 20 - 60 °C 3: ethanol; lithium hydroxide monohydrate / 2 h / 70 °C
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