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[ CAS No. 6139-83-9 ] {[proInfo.proName]}

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Chemical Structure| 6139-83-9
Chemical Structure| 6139-83-9
Structure of 6139-83-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6139-83-9 ]

CAS No. :6139-83-9 MDL No. :MFCD00671476
Formula : C8H17ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JGGRHRMHOUWCDX-UHFFFAOYSA-N
M.W : 180.67 Pubchem ID :262598
Synonyms :

Calculated chemistry of [ 6139-83-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.54
TPSA : 18.46 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.61 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.28 mg/ml ; 0.00709 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.272 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 6139-83-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501 UN#:1993
Hazard Statements:H225-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6139-83-9 ]

* 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 [ 6139-83-9 ]
  • Downstream synthetic route of [ 6139-83-9 ]

[ 6139-83-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 64-17-5 ]
  • [ 763101-16-2 ]
  • [ 6139-83-9 ]
YieldReaction ConditionsOperation in experiment
65% for 5 h; Heating / reflux; Unhydrous conditions Preparation of 4-chlorobutyraldehyde diethyl acetal: A mixture of 13.7 grams (0.092 mole) of 4-chloro-1-acetoxy-1-butene, 100 ml (1.70 mol) of 95percent ethanol, about 5 grams of triethyl orthoformate (added to ensure anhydrous conditions), and 1.40 g of amberlyst 15 was stirred under reflux for 5 hours, at which time GC analysis indicated completion of the reaction.Workup and distillation as described above afforded 10.82 g (65percent yield) of product having a boiling point of 45-50° C. at 1 mm Hg.
NMR analysis established that the product was pure 4-chlorobutyraldehyde diethyl acetal.
Reference: [1] Organic Preparations and Procedures International, 2004, vol. 36, # 5, p. 487 - 490
[2] Patent: US2004/192958, 2004, A1, . Location in patent: Page 3-4
  • 2
  • [ 4635-59-0 ]
  • [ 6139-83-9 ]
Reference: [1] Patent: US4120874, 1978, A,
  • 3
  • [ 6139-84-0 ]
  • [ 64-17-5 ]
  • [ 6139-83-9 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 1365
  • 4
  • [ 6139-84-0 ]
  • [ 64-17-5 ]
  • [ 122-51-0 ]
  • [ 6139-83-9 ]
Reference: [1] Australian Journal of Scientific Research, Series A: Physical Sciences, 1950, vol. 3, p. 336,339
  • 5
  • [ 122-51-0 ]
  • [ 4635-59-0 ]
  • [ 6139-83-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1969, vol. 88, p. 177 - 184
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