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[ CAS No. 1193-81-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1193-81-3
Chemical Structure| 1193-81-3
Chemical Structure| 1193-81-3
Structure of 1193-81-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1193-81-3 ]

CAS No. :1193-81-3 MDL No. :MFCD00001475
Formula : C8H16O Boiling Point : -
Linear Structure Formula :- InChI Key :JMSUNAQVHOHLMX-UHFFFAOYSA-N
M.W : 128.21 Pubchem ID :137829
Synonyms :

Calculated chemistry of [ 1193-81-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.62
TPSA : 20.23 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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 2.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.16 mg/ml ; 0.00905 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.505 mg/ml ; 0.00394 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 9.33 mg/ml ; 0.0728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 1193-81-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P280-P370+P378-P302+P352-P305+P351+P338-P312-P362+P364-P403+P235-P501 UN#:N/A
Hazard Statements:H315-H319-H335-H227 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1193-81-3 ]

* 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 [ 1193-81-3 ]
  • Downstream synthetic route of [ 1193-81-3 ]

[ 1193-81-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2564-83-2 ]
  • [ 1193-81-3 ]
  • [ 5664-21-1 ]
YieldReaction ConditionsOperation in experiment
78% With hydrogenchloride; sodium hypochlorite; sodium thiosulfate In dichloromethane (a)
The mixed solution of a 15percent sodium hypochlorite aqueous solution 540 ml and a saturated sodium hydrogencarbonate aqueous solution 540 ml was dropwise added to a methylene chloride solution of 500 ml containing cyclohexylethanol 128 g and 2,2,6,6-tetramethyl-piperidine-1-oxyl 500 mg at 25° C. or lower and stirred for 30 minutes.
A 20percent sodium thiosulfate aqueous solution 150 ml was added and shaken, and then the aqueous layer is separated from the organic layer and further extracted twice with methylene chloride 200 ml.
The organic layers are put together and washed once with a 10percent sodium thiosulfate aqueous solution 150 ml, twice with 10percent hydrochloric acid 200 ml, twice with a satrated sodium hydrogencarbonate aqueous solution 200 ml and once with saturated brine 200 ml in order.
After drying on sodium sulfate anhydrous, the solvent is distilled off under reduced pressure, and the residue is distilled under reduced pressure, whereby a pale yellow liquid of cyclohexylacetaldehyde 98.5 g is obtained.
The yield: 78percent
bp: 50 to 55° C./7 mmHg 1 H-NMR (CDCI3, δ): 0.7 to 2.5 (13H, m), 9.75 (1H, t, J=2.4 Hz) MS (m/z): 125 (M+ -l)
Reference: [1] Patent: US6020531, 2000, A,
  • 2
  • [ 98-86-2 ]
  • [ 1193-81-3 ]
  • [ 5664-21-1 ]
Reference: [1] Chemical Communications, 2005, # 45, p. 5667 - 5669
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