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[ CAS No. 95-11-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 95-11-4
Chemical Structure| 95-11-4
Structure of 95-11-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 95-11-4 ]

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Product Details of [ 95-11-4 ]

CAS No. :95-11-4 MDL No. :MFCD00167563
Formula : C8H9N Boiling Point : No data available
Linear Structure Formula :- InChI Key :BMAXQTDMWYDIJX-UHFFFAOYSA-N
M.W : 119.16 Pubchem ID :7218
Synonyms :

Calculated chemistry of [ 95-11-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.62
TPSA : 23.79 ?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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 4.37 mg/ml ; 0.0367 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 4.11 mg/ml ; 0.0345 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.69
Solubility : 24.1 mg/ml ; 0.202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.46

Safety of [ 95-11-4 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 95-11-4 ]

* 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 [ 95-11-4 ]

[ 95-11-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 67403-76-3 ]
  • [ 121-46-0 ]
  • [ 2436-90-0 ]
  • [ 95-11-4 ]
YieldReaction ConditionsOperation in experiment
71% With bis(1,5-cyclooctadiene)nickel (0); dimethylaluminum chloride; bis[2-(diphenylphosphino)phenyl] ether In hexane; benzene at 28℃; for 16 h; Inert atmosphere; Glovebox 69 (82.6 mg, 0.50 mmol), norbornadiene 8 (51 μΙ_, 0.5 mmol) and 1 .0M solution of AIMe2CI in hexane (50 μΙ_, 10.0 molpercent, 0.05 mmol) were added sequentially to a solution of Ni(COD)2 (3.45 mg, 2.5 molpercent, 12.5 μηηοΙ) and DPEphos (6.75 mg, 2.5 ηηο /ο , 12.5 μιτιοΙ) in benzene (1 .0 ml_) prepared in a 4 ml_ Screw-cap vial under an argon atmosphere in a glove box. The vial was taken out of the glove box, the temperature of which was fixed at 28 °C. The reaction mixture was stirred for 16 hours at 28 °C. After that time, the reaction mixture was concentrated under reduced pressure and the residue purified by flash column chromatography on silica gel (100percent pentane) to 70 (49.0 mg, yield: 71 percent). 1H NMR (500 MHz, CDCI3) δ 5.74 - 5.64 (m, 1 H), 5.13 - 5.06 (m, 1 H), 4.99 - 4.88 (m, 2H), 2.12 (p, J = 7.0 Hz, 1 H), 2.01 - 1 .89 (m, 2H), 1 .68 (s, 3H), 1 .60 (s, 3H), 1 .35 - 1 .26 (m, 2H), 0.99 (d, J = 6.9 Hz, 3H); 13C NMR (125 MHz, CDCI3) δ 144.91 , 131 .44, 124.80, 1 12.61 , 37.51 , 36.89, 25.88, 20.30, 17.83
Reference： [1] Patent: WO2017/93149, 2017, A1, . Location in patent: Page/Page column 28
  • 2
  • [ 5453-80-5 ]
  • [ 95-11-4 ]
YieldReaction ConditionsOperation in experiment
92% With bismuth(lll) trifluoromethanesulfonate; acetylhydroxamic acid In acetonitrile for 15 h; Reflux General procedure: 4-Isopropylbenzaldehyde 1a (0.50 g, 3.37 mmol), acetohydroxamic acid (0.30 g, 4.05 mmol), acetonitrile (5 ml), and Bi(OTf)3 (0.11 g, 0.17 mmol) were taken into a 25 ml round-bottomed flask fitted with a condenser and calcium chloride guard tube. The mixture was refluxed for 14 h and after completion of the reaction (GC, 10percent SE-30 on Chromosorb, 10' .x. 1/8 column), the reaction mixture was cooled to room temperature and the solvent was removed under reduced pressure. The crude product obtained was purified by normal column chromatography(silica gel 100-200 mesh, ethyl acetate/hexane = 1:20) to obtain 4-isopropylbenzonitrile 3a (0.47 g, 97percent).
Reference： [1] Tetrahedron Letters, 2012, vol. 53, # 27, p. 3421 - 3424
  • 3
  • [ 542-92-7 ]
  • [ 107-13-1 ]
  • [ 95-11-4 ]
YieldReaction ConditionsOperation in experiment
80.8% at 40 - 50℃; for 1.75 h; Example 1:; Preparation of 5-Cyanonorbornene:; To a solution of acrylonitrile (249.4 g, 4.7 mol) in methanol (260 mL) at 40° C was added cyclopentadiene monomer (311.0 g, 4.7 mol) slowly over a period of 45 <n="5"/>min. The temperature of the reaction was maintained between 40 and 50 C for one hour. The solvent was removed under vacuum to obtain a residue (487.3 g), which on distillation under high vacuum produced 5-cyanonorbornene (453.3 g, 80.8percent yield).
300.7 g at 160 - 180℃; for 7 h; Autoclave Acrylonitrile (163.6 g, 3.08 mol) to which dicyclopentadiene having a purity of 95percent (195.0g, 1.40 mol) and N-nitrosodiphenylamine(0.36 g, 1.8 mmol) were added was added into a 1000 ml autoclave, reacted under stirring at 160°C for 5 hours, then, further heated, and reacted at 180°C for 2 hours. A reaction liquid including an obtained bicyclo[2.2.1]-5-heptene-2-carbonitrile weighed 355.6 g, and an analysis showed that 331.2 g (2.78 mol) of bicyclo[2.2.1]-5-heptene-2-carbonitrile was included. 352.4 g of the reaction liquid including 328.2 g (2.75 mol) of the obtained bicyclo[2.2.1]-5-heptene-2-carbonitrile was added into a 500 ml flask, and distilled under reduced pressure, thereby obtainingbicyclo[2.2.1]-5-heptene-2-carbonitrile (300.7 g, 2.52 mol) as a principle distillate.
Reference： [1] Journal of the Chemical Society - Series Chemical Communications, 1991, # 18, p. 1279 - 1281
[2] Journal of the Chinese Chemical Society, 2004, vol. 51, # 2, p. 367 - 370
[3] Tetrahedron Letters, 2004, vol. 45, # 25, p. 4943 - 4946
[4] Patent: WO2008/65672, 2008, A2, . Location in patent: Page/Page column 3-4
[5] Journal of the American Chemical Society, 1994, vol. 116, # 26, p. 12115 - 12116
[6] European Journal of Inorganic Chemistry, 2005, # 4, p. 676 - 684
[7] Tetrahedron, 2005, vol. 61, # 30, p. 7105 - 7111
[8] Journal of the American Chemical Society, 1980, vol. 102, # 26, p. 7816 - 7817
[9] Journal of Organic Chemistry USSR (English Translation), 1992, vol. 28, # 11.1, p. 1806 - 1813[10] Zhurnal Organicheskoi Khimii, 1992, vol. 28, # 11, p. 2244 - 2252
[11] Tetrahedron, 1998, vol. 54, # 11, p. 2631 - 2646
[12] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1223 - 1228
[13] Synlett, 1997, vol. 1997, # 7, p. 786 - 788
[14] Synlett, 1997, vol. 1997, # 7, p. 786 - 788
[15] Patent: EP2708527, 2014, A1, . Location in patent: Paragraph 0088
  • 4
  • [ 77-73-6 ]
  • [ 107-13-1 ]
  • [ 95-11-4 ]
YieldReaction ConditionsOperation in experiment
355.6 g at 160 - 180℃; for 7 h; Autoclave Synthesis of bicyclo[2.2.1]-5-heptene-2-carbonitrile
195.0 g (1.40 mol) of dicyclopentadiene having purity of 95percent and 163.6 (3.08 mol) of acrylonitrile to which 0.36 g (1.8 mmol) of N-nitrosodiphenylamine was added were put into a 1,000 ml autoclave.
The components were reacted for 5 hours at 160° C. while being stirred and then heated to 180° C. and reacted for 2 hours, and the reaction ended.
In this way, 355.6 g of a reaction liquid containing bicyclo[2.2.1]-5-heptene-2-carbonitrile was obtained.
Reference： [1] Patent: EP2918576, 2015, A1, . Location in patent: Paragraph 0076
[2] Patent: US2015/291513, 2015, A1, . Location in patent: Paragraph 0139
  • 5
  • [ 90086-80-9 ]
  • [ 95-11-4 ]
Reference： [1] Synthetic Communications, 2008, vol. 38, # 21, p. 3810 - 3815
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