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[ CAS No. 121138-01-0 ] {[proInfo.proName]}

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Chemical Structure| 121138-01-0
Chemical Structure| 121138-01-0
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Product Details of [ 121138-01-0 ]

CAS No. :121138-01-0 MDL No. :MFCD09878873
Formula : C4H7IO Boiling Point : -
Linear Structure Formula :- InChI Key :BKIQORJIKOPRCG-UHFFFAOYSA-N
M.W : 198.00 Pubchem ID :22139264
Synonyms :

Calculated chemistry of [ 121138-01-0 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.28
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.93 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 19.8 mg/ml ; 0.0999 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 6.98 mg/ml ; 0.0352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.7

Safety of [ 121138-01-0 ]

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 [ 121138-01-0 ]

* 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 [ 121138-01-0 ]
  • Downstream synthetic route of [ 121138-01-0 ]

[ 121138-01-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 453-20-3 ]
  • [ 121138-01-0 ]
YieldReaction ConditionsOperation in experiment
94% With 1H-imidazole; iodine; triphenylphosphine In dichloromethaneReflux; Inert atmosphere Mixture of 3-hydroxy tetrahydrofuran (8.8g, 0.1mol) in dichloromethane (200 mL) were added successively triphenylphosphine (52.4g, 0.2mol), imidazole (13.6g, 0.2mol) and iodine (50.7g, 0.2 mol), the reaction solution in N2Protection under reflux overnight, 0.2MNa2S2O3(30 mL) to quench the reaction, the organic layer was separated, aqueous phase extracted with dichloromethane The combined organic phases were extracted three times, dried over anhydrous MgSO4Dried, filtered, and concentrated to give a wet, yellow solid, the solid was added to pentane (100 mL) was stirred 2h, the insoluble solid was filtered to give the desired product (18.6 g of, 94percent yield) after the filtrate was concentrated.
Reference: [1] Patent: CN103965174, 2016, B, . Location in patent: Paragraph 0171; 0173-0175
[2] Organic and Biomolecular Chemistry, 2015, vol. 13, # 22, p. 6170 - 6174
[3] Angewandte Chemie - International Edition, 2013, vol. 52, # 3, p. 933 - 937[4] Angew. Chem., 2012, vol. 125, # 3, p. 967 - 971,5
  • 2
  • [ 627-27-0 ]
  • [ 121138-00-9 ]
  • [ 121138-01-0 ]
Reference: [1] Synthesis, 1988, # 11, p. 862 - 868
[2] RSC Advances, 2015, vol. 5, # 70, p. 56780 - 56788
  • 3
  • [ 13694-84-3 ]
  • [ 121138-01-0 ]
Reference: [1] Synthesis, 1988, # 11, p. 862 - 868
  • 4
  • [ 627-27-0 ]
  • [ 121138-01-0 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 3, p. 962 - 968
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