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[ CAS No. 22633-44-9 ] {[proInfo.proName]}

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Chemical Structure| 22633-44-9
Chemical Structure| 22633-44-9
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Product Details of [ 22633-44-9 ]

CAS No. :22633-44-9 MDL No. :MFCD09800598
Formula : C5H9BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SESXZSLSTRITGO-UHFFFAOYSA-N
M.W : 181.03 Pubchem ID :529264
Synonyms :

Calculated chemistry of [ 22633-44-9 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.89
TPSA : 29.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 0.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.86
Solubility : 25.2 mg/ml ; 0.139 mol/l
Class : Very soluble
Log S (Ali) : -0.21
Solubility : 111.0 mg/ml ; 0.615 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.52
Solubility : 5.4 mg/ml ; 0.0299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 22633-44-9 ]

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

Application In Synthesis of [ 22633-44-9 ]

* 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.

  • Upstream synthesis route of [ 22633-44-9 ]
  • Downstream synthetic route of [ 22633-44-9 ]

[ 22633-44-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1522-92-5 ]
  • [ 174-79-8 ]
  • [ 2402-83-7 ]
  • [ 22633-44-9 ]
Reference: [1] Environmental Science and Technology, 2005, vol. 39, # 2, p. 505 - 512
  • 2
  • [ 3296-90-0 ]
  • [ 22633-44-9 ]
YieldReaction ConditionsOperation in experiment
52% With sodium ethanolate In ethanol; dichloromethane A.
Preparation of 3-Bromomethyl-3-hydroxymethyloxetane
Sodium ethoxide in ethanol (21percent, 185.74 g, 0.573 mol) was added over a period of 10 min to a solution of 2,2-bis-(bromomethyl)propane-1,3-diol (150 g, 0.573 mol) in 650 mL of ethanol.
This solution was refluxed for 2 h, stirred at ambient temperature for 16 h, filtered and then evaporated to give an oil containing solids.
The resulting residue was dissolved in 200 mL of methylene chloride, filtered and evaporated to give 98 g of crude oxetane.
An analytical sample was purified by distillation at 113° C. and 3-mm pressure. 52.95 g, representing a 52percent yield, of 3-bromomethyl-3-hydroxymethyl oxetane were obtained. NMR: 1 H NMR 3.75 (s, 2H), 3.88 (d, J=4.9 Hz, 2H), 4.45 (s, 4H); 13 C NMR 36.336 (t, J=152.78 Hz), 45.0935 (s), 63.995 (t, J=143.3 Hz), 77.216
(t, J=152.78 Hz).
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 5, p. 565 - 567
[2] Patent: US5489700, 1996, A,
[3] DRP/DRBP Org.Chem.,
[4] Journal of Organic Chemistry, 1956, vol. 21, p. 997
[5] Mededelingen van de Koninklijke Vlaamse Academie voor Wetenschappen, Letteren en Schone Kunsten van Belgie, Klasse der Wetenschappen, 1954, vol. 16, # 8, p. 3,10
[6] Patent: US4665197, 1987, A,
[7] Patent: WO2013/170859, 2013, A2, . Location in patent: Page/Page column 89
[8] Patent: CN108017599, 2018, A, . Location in patent: Paragraph 0046; 0047
[9] Patent: WO2018/108230, 2018, A1, . Location in patent: Page/Page column 117; 118
[10] Patent: WO2008/99020, 2008, A1, . Location in patent: Page/Page column 157-158
  • 3
  • [ 1522-92-5 ]
  • [ 174-79-8 ]
  • [ 2402-83-7 ]
  • [ 22633-44-9 ]
Reference: [1] Environmental Science and Technology, 2005, vol. 39, # 2, p. 505 - 512
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