Home Cart 0 Sign in  
X

[ CAS No. 32446-66-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 32446-66-5
Chemical Structure| 32446-66-5
Chemical Structure| 32446-66-5
Structure of 32446-66-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 32446-66-5 ]

Related Doc. of [ 32446-66-5 ]

Alternatived Products of [ 32446-66-5 ]

Product Details of [ 32446-66-5 ]

CAS No. :32446-66-5 MDL No. :MFCD07367965
Formula : C15H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :UKOXPTLWNQHMJV-UHFFFAOYSA-N
M.W : 232.24 Pubchem ID :10657191
Synonyms :

Calculated chemistry of [ 32446-66-5 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.75
TPSA : 64.65 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 3.39
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0627 mg/ml ; 0.00027 mol/l
Class : Soluble
Log S (Ali) : -4.08
Solubility : 0.0191 mg/ml ; 0.0000824 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00211 mg/ml ; 0.00000908 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 32446-66-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 32446-66-5 ]

* 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.

  • Upstream synthesis route of [ 32446-66-5 ]
  • Downstream synthetic route of [ 32446-66-5 ]

[ 32446-66-5 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 201230-82-2 ]
  • [ 126747-14-6 ]
  • [ 32446-66-5 ]
YieldReaction ConditionsOperation in experiment
53% With tetrakis(triphenylphosphine) palladium(0); 1,3-bis-(diphenylphosphino)propane; silver nitrate In acetone at 40℃; for 24 h; Autoclave; Inert atmosphere General procedure: The reaction was carried out in an autoclave containing a 10mL Teflon reaction tube. Pd(PPh3)4 (0.02 mmol), DPPP(0.04 mmol), and a magnetic stir bar were placed in the tubewhich was then capped with a stopper and flushed withargon. Then, aryl boronic acid (1 mmol), AgNO3 (1 mmol),and acetone (3 mL) were added to the tube. The tube was putinto the autoclave. Once sealed, the autoclave was purgedseveral times with CO, pressurized to 1 atm at r.t. and thenheated in an oil bath at 40 °C for 24 h. The autoclave wasthen cooled to r.t. and carefully vented to discharge CO in afume hood. Water (10 mL) was added, and the product wasextracted with CH2Cl2 (3 × 15 mL). The organic layers werewashed with brine, dried over Na2SO4, and evaporated. Thecrude product was purified by column chromatography onsilica gel using a mixture of EtOAc and PE as eluent to givethe products. The identity and purity of the product wasconfirmed by 1H NMR and 13C NMR spectroscopy and MSor HRMS spectrometry.
Reference: [1] Synlett, 2014, vol. 25, # 8, p. 1097 - 1100
[2] Chemistry - An Asian Journal, 2014, vol. 9, # 9, p. 2411 - 2414,4
  • 2
  • [ 134521-16-7 ]
  • [ 32446-66-5 ]
YieldReaction ConditionsOperation in experiment
85% With manganese(IV) oxide In chloroform at 20℃; for 5.5 h; 4-[(4-Cyanophenyl)carbonylJbenzonitrile (6u). A suspension of 4-[(4- cyanophenyl)(hydroxy)methyl]benzonitrile (lOu) (0.68 g, 2.9 mmol), CHC13 (25 ml) and Mn02 (1.7 g, 17.4 mmol) was stirred for 1 h at it. Mn02 (0.8 g, 8.7 mmol) was added again and the suspension was stirred for 1.5 h at it. The suspension was filtered and to the yellowsolution Mn02 (1.7 g, 17.4 mmol) was added and stirred for 2 h again. After a new addition of Mn02 (0.3 g, 2.9 mmol) and stirring for 1 h the starting material was totally consumed. The Mn02 was filtered off and the filtrate was concentrated at reduced pressure to afford a pale yellow solid 6u (0.57 g, 85percent).
Reference: [1] Patent: WO2015/189265, 2015, A1, . Location in patent: Page/Page column 122
  • 3
  • [ 623-00-7 ]
  • [ 76590-50-6 ]
  • [ 32446-66-5 ]
YieldReaction ConditionsOperation in experiment
96.3% With pyridine; potassium dihydrogenphosphate; palladium diacetate; copper(II) bis(trifluoromethanesulfonate); [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane In N,N-dimethyl acetamide at 120℃; for 12 h; Add N,N-dimethylacetamide (200 mL) to a 500 mL three-necked flask.2-(4-Cyanophenyl)formic acid (II) (35.1 g, 0.2 mol), 4-bromobenzonitrile (III) (72.6 g, 0.4 mol),Potassium phosphate (85.7 g, 0.4 mol), Pd(OAc) 2 (0.45 g, 0.002 mol), CuOTf (12.8 g, 0.06 mol),Pyridine (9.7 g, 0.12 mol) and 4,5-bisdiphenylphosphino-9,9-dimethyloxaxan (2.32 g, 0.004 mol),Stirring, heating to 120 ° C, reaction for 12 hours,The reaction was completely detected by HPLC (2-(4-cyanophenyl)formic acid (II) content was less than 1percent), and the temperature was lowered to room temperature.The solid was slowly added with water, and the solid was dissolved with ethyl acetate and then extracted (50 mL x 3).The resulting organic phase was washed with 5percent aqueous HCl (100 mL) and sat. sodium chloride (100 mL).Dry over anhydrous sodium sulfate, EtOAc (EtOAc m.)The product was obtained as a white solid (44.7 g, yield: 96.3percent).
Reference: [1] Patent: CN108409604, 2018, A, . Location in patent: Paragraph 0055-0060; 0061; 0062; 0063; 0064
  • 4
  • [ 220213-92-3 ]
  • [ 201230-82-2 ]
  • [ 32446-66-5 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 6, p. 1949 - 1952
  • 5
  • [ 3988-03-2 ]
  • [ 32446-66-5 ]
Reference: [1] Patent: US5246952, 1993, A,
[2] Patent: US5073574, 1991, A,
  • 6
  • [ 74032-49-8 ]
  • [ 32446-66-5 ]
Reference: [1] Chemistry Letters, 1980, p. 51 - 52
  • 7
  • [ 611-97-2 ]
  • [ 32446-66-5 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 19, p. 4115 - 4122
  • 8
  • [ 201230-82-2 ]
  • [ 3058-39-7 ]
  • [ 126747-14-6 ]
  • [ 32446-66-5 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 83, p. 44312 - 44316
  • 9
  • [ 64-18-6 ]
  • [ 3058-39-7 ]
  • [ 32446-66-5 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 1, p. 173 - 177
  • 10
  • [ 623-00-7 ]
  • [ 108-24-7 ]
  • [ 1591-30-6 ]
  • [ 1443-80-7 ]
  • [ 32446-66-5 ]
  • [ 100-47-0 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 936 - 942
  • 11
  • [ 54008-11-6 ]
  • [ 32446-66-5 ]
Reference: [1] Journal of the American Chemical Society, 1974, vol. 96, # 24, p. 7445 - 7453
  • 12
  • [ 623-00-7 ]
  • [ 98-86-2 ]
  • [ 32446-66-5 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 14, p. 6554 - 6562
  • 13
  • [ 105-07-7 ]
  • [ 32446-66-5 ]
  • [ 134521-16-7 ]
  • [ 100-47-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 43, p. 11557 - 11561[2] Angew. Chem., 2016, vol. 126, # 43, p. 11741 - 11745,5
  • 14
  • [ 3988-03-2 ]
  • [ 544-92-3 ]
  • [ 32446-66-5 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 1, p. 63 - 66
[2] Canadian Journal of Chemistry, 1977, vol. 55, p. 2286 - 2291
  • 15
  • [ 105-07-7 ]
  • [ 32446-66-5 ]
Reference: [1] Patent: WO2015/189265, 2015, A1,
  • 16
  • [ 623-00-7 ]
  • [ 32446-66-5 ]
Reference: [1] Patent: WO2015/189265, 2015, A1,
  • 17
  • [ 32446-66-5 ]
  • [ 134521-16-7 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 19, p. 4115 - 4122
[2] Journal of the Chemical Society, 1942, p. 103,107
[3] Chemical Physics Letters, 2000, vol. 330, # 1-2, p. 97 - 102
[4] Patent: US5073574, 1991, A,
[5] Patent: US2007/100149, 2007, A1, . Location in patent: Page/Page column 6
  • 18
  • [ 105-07-7 ]
  • [ 32446-66-5 ]
  • [ 134521-16-7 ]
  • [ 100-47-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 43, p. 11557 - 11561[2] Angew. Chem., 2016, vol. 126, # 43, p. 11741 - 11745,5
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 32446-66-5 ]

Aryls

Chemical Structure| 91054-33-0

[ 91054-33-0 ]

2-Acetylbenzonitrile

Similarity: 0.95

Chemical Structure| 6136-68-1

[ 6136-68-1 ]

3-Acetylbenzonitrile

Similarity: 0.95

Chemical Structure| 90401-84-6

[ 90401-84-6 ]

6-Cyano-1-tetralone

Similarity: 0.92

Chemical Structure| 25724-79-2

[ 25724-79-2 ]

2,3-Dihydro-1-oxo-1H-indene-5-carbonitrile

Similarity: 0.92

Chemical Structure| 69975-66-2

[ 69975-66-2 ]

3-Oxo-indan-5-carbonitrile

Similarity: 0.92

Ketones

Chemical Structure| 91054-33-0

[ 91054-33-0 ]

2-Acetylbenzonitrile

Similarity: 0.95

Chemical Structure| 6136-68-1

[ 6136-68-1 ]

3-Acetylbenzonitrile

Similarity: 0.95

Chemical Structure| 90401-84-6

[ 90401-84-6 ]

6-Cyano-1-tetralone

Similarity: 0.92

Chemical Structure| 25724-79-2

[ 25724-79-2 ]

2,3-Dihydro-1-oxo-1H-indene-5-carbonitrile

Similarity: 0.92

Chemical Structure| 69975-66-2

[ 69975-66-2 ]

3-Oxo-indan-5-carbonitrile

Similarity: 0.92

Nitriles

Chemical Structure| 91054-33-0

[ 91054-33-0 ]

2-Acetylbenzonitrile

Similarity: 0.95

Chemical Structure| 6136-68-1

[ 6136-68-1 ]

3-Acetylbenzonitrile

Similarity: 0.95

Chemical Structure| 90401-84-6

[ 90401-84-6 ]

6-Cyano-1-tetralone

Similarity: 0.92

Chemical Structure| 25724-79-2

[ 25724-79-2 ]

2,3-Dihydro-1-oxo-1H-indene-5-carbonitrile

Similarity: 0.92

Chemical Structure| 69975-66-2

[ 69975-66-2 ]

3-Oxo-indan-5-carbonitrile

Similarity: 0.92