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[ CAS No. 20893-30-5 ] {[proInfo.proName]}

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Chemical Structure| 20893-30-5
Chemical Structure| 20893-30-5
Structure of 20893-30-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20893-30-5 ]

CAS No. :20893-30-5 MDL No. :MFCD00005453
Formula : C6H5NS Boiling Point : -
Linear Structure Formula :- InChI Key :CLSHQIDDCJTHAJ-UHFFFAOYSA-N
M.W : 123.18 Pubchem ID :72880
Synonyms :
Chemical Name :2-(Thiophen-2-yl)acetonitrile

Calculated chemistry of [ 20893-30-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.84
TPSA : 52.03 ?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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 1.98 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (Ali) : -1.95
Solubility : 1.38 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.11
Solubility : 0.952 mg/ml ; 0.00773 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 20893-30-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:3276
Hazard Statements:H301-H311-H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 20893-30-5 ]

* 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 [ 20893-30-5 ]

[ 20893-30-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 20893-30-5 ]
  • [ 26421-44-3 ]
  • 3<i>c</i>-(2,5-dimethyl-[3]thienyl)-2-[2]thienyl-acrylonitrile [ No CAS ]
  • 2
  • [ 20893-30-5 ]
  • [ 20265-35-4 ]
  • [ 22018-90-2 ]
  • 3
  • [ 20893-30-5 ]
  • [ 36321-73-0 ]
  • [ 144061-55-2 ]
  • 4
  • [ 20893-30-5 ]
  • [ 1732-26-9 ]
  • 5-(2-thienylmethyl)-4-pyrenecarbonitrile [ No CAS ]
  • 5
  • [ 20893-30-5 ]
  • [ 771-15-3 ]
  • 11-amino-5H-anthra[2,3-b]thiophen-10-one [ No CAS ]
  • 6
  • [ 20893-30-5 ]
  • [ 204905-77-1 ]
  • 1-cyano-2-(2-(3,4-ethylenedioxythienyl))-1-(2-thienyl)vinylene [ No CAS ]
  • 7
  • [ 20893-30-5 ]
  • [ 13304-62-6 ]
  • [ 1201921-14-3 ]
  • 8
  • [ 20893-30-5 ]
  • [ 110677-45-7 ]
  • (E)-3-(4-(9H-carbazol-9-yl)phenyl)-2-(thiophen-2-yl)acrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With potassium hydroxide; In ethanol; water; acetonitrile; at 50℃; General procedure: Ten mmol of the acetonitrile derivate and 10 mmol of N-(4-formylphenyl) carbazole are placed ina 50-mL flask, 25 mL of ethanol are added. Then the mixture is stirred for 5 min, after that, 3 dropsof an aqueous solution 10% of potassium hydroxide is added to the mixture, the reaction is stirredand heat up to 50 C, and was monitored by thin layer chromatography until was completed, then themixture is cool down to 0 C. The formation of a crystalline precipitate is observed, it is filtered andwashed using cold EtOH. The solid is recovered and purified by recrystallization process using assolvent a mixture of acetone/EtOH 40:60.(E)-3-(4-(9H-carbazol-9-yl)phenyl)-2-(thiophen-2-yl)acrylonitrile (CZ-2): Yellow solid, Yield: 90%, m.p.159-161 C. FTIR (ATR, cm-1) 2214 (CN), 1487 (CS). 1H NMR (500 MHz, THF-d6) λ (ppm): 8.07-8.21(4H, m), 7.62-7.77 (3H, m), 7.32-7.52 (6H, m), 7.16-7.26 (2H, m), 7.04-7.13 (1H, m); 13C NMR (125 MHz,THF-d6) λ (ppm): 140.2, 139.4, 139.2, 132.4, 130.6, 127.9, 127.1, 126.8, 126.7, 125.9, 123.8, 120.2, 120.1,116.4, 109.6, 106.1; HRMS-TOF (ESI, m/z): [M + H]+ Found: 377.11064 for C25H16N2S; [M + H]+ Calcd:377.11069; Error 0.1987 ppm.
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