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[ CAS No. 7283-96-7 ] {[proInfo.proName]}

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Chemical Structure| 7283-96-7
Chemical Structure| 7283-96-7
Structure of 7283-96-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7283-96-7 ]

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Product Details of [ 7283-96-7 ]

CAS No. :7283-96-7 MDL No. :MFCD00047090
Formula : C5H3ClOS Boiling Point : -
Linear Structure Formula :- InChI Key :VWYFITBWBRVBSW-UHFFFAOYSA-N
M.W : 146.59 Pubchem ID :81700
Synonyms :
5-Chloro-2-thiophenecarboxaldehyde

Calculated chemistry of [ 7283-96-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.72
TPSA : 45.31 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.342 mg/ml ; 0.00233 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.164 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.906 mg/ml ; 0.00618 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 7283-96-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7283-96-7 ]

* 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 [ 7283-96-7 ]

[ 7283-96-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 7283-96-7 ]
  • [ 612845-44-0 ]
  • 5-(6-ethoxypyridin-3-yl)-thiophene-2-carbaldehyde [ No CAS ]
  • 2
  • [ 7283-96-7 ]
  • [ 76350-90-8 ]
  • C19H16O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.039 g With bis(eta3-allyl-mu-chloropalladium(II)); di-tert-butyl (2?,4?,6?-triisopropyl-3,6-dimethoxy-[1,1?-biphenyl]-2-yl)phosphine; caesium carbonate; In toluene;Inert atmosphere; In a 8 mL clear vial, (2-methyl-[l,l'-biphenyl]-3-yl)methanol (50 mg, 0.252 mmol), cesium carbonate (123 mg, 0.378 mmol), 2-(Di-t-butylphosphino)-3-methoxy-6- methyl-2'-4'-6'-tri-i-propyl-l, -biphenyl (7.09 mg, 0.015 mmol), 4A molecular sieves(50mg) and toluene (0.4 mL) were combined. The reaction mixture was degassed with argon gas. 5-chlorothiophene-2-carbaldehyde (55.5 mg, 0.378 mmol, Cole, Andrew G.; Letourneau, Jeffrey John; Ho, Koc-Kan WO 2010059922 Al) and allylpalladium(ii) chloride dimer (2.77 mg, 7.57 muiotaetaomicron) were added. Then reaction mixture was heated at 90C for 24hrs. The reaction mixture was diluted with ethylacetate, filtered through celite and concentrated. The residue was purified using a gradient of 0 to 15% ethylacetate inpetroleum ether on a 4 gm silica gel column. The fractions containing the product were combined and concentration to give the desired aldehyde (0.039g). Example 118 was prepared from this aldehyde and 2-amino ethanol according to the reductive amination conditions as described for Example 1.
  • 3
  • [ 7283-96-7 ]
  • [ 6882-68-4 ]
  • C20H25ClN2OS [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% With sodium hydride; In tetrahydrofuran; at 35 - 80℃; for 8h; General procedure: Anhydrous tetrahydrofuran (50 mL) was added into a round-bottomed flask (100 mL) containing<strong>[6882-68-4]sophoridine</strong> (0.005 mol) and sodium hydride (0.1 mol). The solution was stirred, and aldehyde(0.02 mol) was added at 35-40 C. The solution was then refluxed for 8 h. After cooling to roomtemperature, the mixture was treated with hydrochloric acid (5%, 20 mL) to hydrolyze the excesssodium hydride and then extracted with chloroform (3 x 20 mL). The combined organic layer wasconcentrated, and the residue was purified in a reverse-phase silica gel column (CH2Cl2:MeOH = 20:1,v/v) to give compounds 2a-2k.
  • 5
  • [ 7283-96-7 ]
  • [ 35475-03-7 ]
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