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[ CAS No. 42802-94-8 ] {[proInfo.proName]}

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Chemical Structure| 42802-94-8
Chemical Structure| 42802-94-8
Structure of 42802-94-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 42802-94-8 ]

CAS No. :42802-94-8 MDL No. :MFCD00463351
Formula : C6H13Br2NO Boiling Point : -
Linear Structure Formula :- InChI Key :UGHOJWLZPSTTKB-UHFFFAOYSA-N
M.W : 274.98 Pubchem ID :21509544
Synonyms :

Calculated chemistry of [ 42802-94-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.65
TPSA : 12.47 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) : 0.0
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 1.01 mg/ml ; 0.00369 mol/l
Class : Soluble
Log S (Ali) : -1.49
Solubility : 8.81 mg/ml ; 0.0321 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 5.11 mg/ml ; 0.0186 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.17

Safety of [ 42802-94-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42802-94-8 ]

* 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 [ 42802-94-8 ]
  • Downstream synthetic route of [ 42802-94-8 ]

[ 42802-94-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 622-40-2 ]
  • [ 42802-94-8 ]
YieldReaction ConditionsOperation in experiment
84% With dibromotriphenylphosphorane In dichloromethane at 25℃; for 1 h; Treat a solution of triphenylphosphine dibromide (124 g, 293 mmol) in DCM (2.44 L) with a solution of 4-morpholineethanol (32 g, 244 mmol) in DCM (60 mL) dropwise over one hour while maintaining the reaction temperature below 25° C. Stir the mixture overnight at room temperature. Conduct an additional reaction as above starting with 4-morpholineethanol (10 g, 76 mmol), scaling the reagents appropriately. Combine the reaction mixtures and collect the solids by vacuum filtration to give the title compound 76.7 g (84percent). 1H NMR (399.8 MHz, DMSO-d6) δ 4.05 (m, 2H), 3.84 (m, 2H), 3.78 (t, J=7 Hz, 1H), 3.67 (t, J=7 Hz, 2H), 3.56 (m, 2H), 3.26 (m, 2H).
60.8% With dibromotriphenylphosphorane In dichloromethane at 15℃; for 18 h; Inert atmosphere Under nitrogen, at 0 ° to a solution of 2-morpholino ethanol (4g, 30.49mmol) in dichloromethane (80mL) was added portionwise dibromo-triphenylphosphine (15.45g, 36.59mmol). The mixture was stirred for 18 hours at 15 degreesTime. After completion of the reaction, the reaction mixture was filtered, the filter cake washed with dichloromethane and dried under reduced pressure to give off white solid (5.1g, 60.8percent).
Reference: [1] Patent: US2016/176896, 2016, A1, . Location in patent: Paragraph 0080
[2] Chemical Communications, 2016, vol. 52, # 61, p. 9526 - 9529
[3] Patent: CN105461711, 2016, A, . Location in patent: Paragraph 0149; 0154; 0155; 0156
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