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[ CAS No. 6705-49-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6705-49-3
Chemical Structure| 6705-49-3
Structure of 6705-49-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6705-49-3 ]

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Product Details of [ 6705-49-3 ]

CAS No. :6705-49-3 MDL No. :MFCD00192371
Formula : C6H8O2 Boiling Point : -
Linear Structure Formula :(CH2)3CHCHOCO InChI Key :QKOHEJBTNOEACF-UHFFFAOYSA-N
M.W : 112.13 Pubchem ID :100030
Synonyms :

Calculated chemistry of [ 6705-49-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.01
TPSA : 29.6 ?2

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) : 1.38
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 23.8 mg/ml ; 0.212 mol/l
Class : Very soluble
Log S (Ali) : -0.4
Solubility : 44.5 mg/ml ; 0.397 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.65
Solubility : 25.2 mg/ml ; 0.225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 6705-49-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6705-49-3 ]

* 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.

  • Downstream synthetic route of [ 6705-49-3 ]

[ 6705-49-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6705-49-3 ]
  • [ 67-56-1 ]
  • [ 2293-07-4 ]
  • 7-methoxy-N-(4-methoxyphenyl)-4,5,6,7-tetrahydrobenzo[d]thiazol-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% at 100℃; for 0.25h;Sealed tube; Microwave irradiation; General procedure: To a microwave vial (2-5 mL) were added aryl thiourea 1 (1mmol), α,β-epoxy cycloketone 2 (1.05 mmol), and thecorresponding alcohol (2 mL). The sealed vial was heated inthe Biotage Initiator Synthesizer for an appropriate time. Themixture was then cooled to r.t., and the residue was obtainedafter evaporating under vacuum. The residue was subjectedto purification over silica gel chromatography eluting withPE-EtOAc (9:1, v/v) to afford target compounds.
88% at 120℃; for 0.166667h;Microwave irradiation; 2 mmol of <strong>[2293-07-4]1-(4-methoxyphenyl)thiourea</strong> and 2 mmol of 7-oxabicyclo[4.1.0]heptan-2-one were added to 10 mL of methanol, and the reaction was carried out until 120 C under microwave. The reaction was carried out for 10 minutes or heated to an refluxing reaction for 12 hours in an oil bath. TLC followed the progress of the reaction. After the reaction was completed, the reaction mixture was concentrated, and the title compound was obtained as a white solid.The microwave yield was 88% and the oil bath yield was 80%
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