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[ CAS No. 383865-57-4 ] {[proInfo.proName]}

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Chemical Structure| 383865-57-4
Chemical Structure| 383865-57-4
Structure of 383865-57-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 383865-57-4 ]

CAS No. :383865-57-4 MDL No. :MFCD18642707
Formula : C12H15N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :DOIKFFGWUPLXGA-UHFFFAOYSA-N
M.W : 265.33 Pubchem ID :11402861
Synonyms :

Calculated chemistry of [ 383865-57-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.24
TPSA : 88.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.396 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.155 mg/ml ; 0.000585 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.314 mg/ml ; 0.00118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.84

Safety of [ 383865-57-4 ]

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 [ 383865-57-4 ]

* 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.

  • Upstream synthesis route of [ 383865-57-4 ]
  • Downstream synthetic route of [ 383865-57-4 ]

[ 383865-57-4 ] Synthesis Path-Upstream   1~20

  • 1
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  • [ 626-56-2 ]
Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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Reference: [1] Patent: US2002/45615, 2002, A1,
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YieldReaction ConditionsOperation in experiment
57% With bromine In chloroform for 18 h; Heating / reflux (2-Methoxy-5-morpholin-4-yl-phenyl)-thiourea (5.0 g, 19 mmol) in chloroform (130 ml) are treated with bromine (960 μl) and the mixture refluxed for 18 hours.
After removal of the volatile components in vacuo, the product is recrystallized from THF (2.8 g, 57percent). MS: m/e=266 (M+).
Reference: [1] Patent: US2005/261289, 2005, A1, . Location in patent: Page/Page column 7
[2] Patent: US2002/45615, 2002, A1,
  • 17
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Reference: [1] International Journal of Medicinal Chemistry, 2017, vol. 2017,
  • 18
  • [ 33696-00-3 ]
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Reference: [1] International Journal of Medicinal Chemistry, 2017, vol. 2017,
  • 19
  • [ 383870-96-0 ]
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Reference: [1] International Journal of Medicinal Chemistry, 2017, vol. 2017,
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  • [ 383870-88-0 ]
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Reference: [1] International Journal of Medicinal Chemistry, 2017, vol. 2017,
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