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[ CAS No. 4748-78-1 ] {[proInfo.proName]}

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Chemical Structure| 4748-78-1
Chemical Structure| 4748-78-1
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Product Details of [ 4748-78-1 ]

CAS No. :4748-78-1 MDL No. :MFCD00006956
Formula : C9H10O Boiling Point : -
Linear Structure Formula :- InChI Key :QNGNSVIICDLXHT-UHFFFAOYSA-N
M.W : 134.18 Pubchem ID :20861
Synonyms :

Calculated chemistry of [ 4748-78-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.6
TPSA : 17.07 Ų

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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.662 mg/ml ; 0.00493 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 1.09 mg/ml ; 0.00815 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.106 mg/ml ; 0.000787 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4748-78-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4748-78-1 ]

* 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 [ 4748-78-1 ]
  • Downstream synthetic route of [ 4748-78-1 ]

[ 4748-78-1 ] Synthesis Path-Upstream   1~46

  • 1
  • [ 3454-07-7 ]
  • [ 4748-78-1 ]
YieldReaction ConditionsOperation in experiment
92% With dihydrogen peroxide In acetonitrile at 65℃; for 6 h; General procedure: The oxidation of styrene derivatives was carried out in a 50 mLtwo-necked round-bottomed flask. Substrate (1 mmol) wasstirred with the CoV catalyst (0.02 g) in MeCN (5.0 mL). 30 wtpercentH2O2 (0.34 g) was added slowly to the mixture, the temperaturewas increased to 65 °C, and the mixture was stirred for 6 h. Thecatalyst was separated by centrifugation and the product wasextracted with EtOAc and sat. aq NaCl. The organic phase wasdried (Na2SO4) and purified by column chromatography.Benzaldehyde (Table 2, entry 16): Colorless liquid; to give acolorless liquid; yield: 91 mg (91percent).
Reference: [1] Synlett, 2018, vol. 29, # 16, p. 2181 - 2184
  • 2
  • [ 768-59-2 ]
  • [ 4748-78-1 ]
YieldReaction ConditionsOperation in experiment
88%
Stage #1: With 7,7-dichlorocyclohepta-1,3,5-triene In dichloromethane; dimethyl sulfoxide at -30℃; for 0.333333 h; Inert atmosphere
Stage #2: With triethylamine In dichloromethane; dimethyl sulfoxide at -30 - 20℃; for 0.333333 h; Inert atmosphere
General procedure: A solution of DMSO (3.0 mmol) in CH2Cl2 (2.0 mL) was added toa solution of 1 (1.2 mmol) in CH2Cl2 (5.0 mL) at 30 C, and themixture was stirred for 20 min at the same temperature. The alcoholsubstrate (1.0 mmol) was added, and the mixture was stirredfor another 20 min before the dropwise addition of Et3N(3.0 mmol). The mixture was subsequently left to warm to room temperature (20 min) and concentrated under reduced pressure.The product was isolated by flash column chromatography.
Reference: [1] Ultrasonics Sonochemistry, 2011, vol. 18, # 5, p. 1124 - 1127
[2] Synthetic Communications, 1996, vol. 26, # 2, p. 315 - 320
[3] Tetrahedron Letters, 2014, vol. 55, # 50, p. 6895 - 6898
[4] Journal of Chemical Research, Miniprint, 1981, # 11, p. 3966 - 3980
[5] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1980, p. 676 - 678
[6] Canadian Journal of Chemistry, 1985, vol. 63, p. 2726 - 2729
[7] Journal of Chemical Research, Miniprint, 1981, # 11, p. 3966 - 3980
[8] Journal of Chemical Research, Miniprint, 1982, # 4, p. 1076 - 1092
[9] European Journal of Organic Chemistry, 2010, # 18, p. 3445 - 3448
[10] Chinese Journal of Catalysis, 2015, vol. 36, # 8, p. 1358 - 1364
[11] Monatshefte fur Chemie, 2013, vol. 144, # 3, p. 307 - 312
  • 3
  • [ 619-64-7 ]
  • [ 4748-78-1 ]
Reference: [1] Chemical communications (Cambridge, England), 2002, # 8, p. 836 - 837
  • 4
  • [ 7441-43-2 ]
  • [ 4748-78-1 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 20, p. 3843 - 3848
[2] Annales de Chimie (Cachan, France), 1934, vol. <11> 2, p. 225,242
  • 5
  • [ 63697-96-1 ]
  • [ 1791-26-0 ]
  • [ 4748-78-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 5, p. 1481 - 1485
[2] Chemistry - A European Journal, 2017, vol. 23, # 25, p. 6019 - 6028
  • 6
  • [ 55962-05-5 ]
  • [ 25347-49-3 ]
  • [ 4748-78-1 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 37, p. 4203 - 4206
  • 7
  • [ 64-18-6 ]
  • [ 25309-64-2 ]
  • [ 4748-78-1 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 17, p. 5835 - 5838
[2] ChemCatChem, 2017, vol. 9, # 16, p. 3121 - 3124
  • 8
  • [ 70264-58-3 ]
  • [ 4748-78-1 ]
YieldReaction ConditionsOperation in experiment
79 %Spectr. With iodine; oxygen; trifluoroacetic acid In methanol; ethyl acetate for 20 h; Irradiation General procedure: A solution of trans-4,4′-di-tert-butylstilbene (1a) (0.15mmol), I2 (0.015 mmol), and TFA (0.03 mmol) in dryMeOH-EtOAc (1:2 mL) was stirred in a Pyrex test-tube under air (open), and externally irradiated with four 22 W fluorescent lamps for 20 h. The mixture was quenched withaq Na2S2O3 solution and extracted with EtOAc (3 × 5 mL). The combined organic layer was washed with brine (20 mL)and aq HCl (2 M, 2 × 20 mL), dried over MgSO4 and concentrated in vacuo. Purification of the crude residue by column chromatography (hexane-EtOAc, 50:1) provided 4-tert-butylbenzaldehyde (2a) (41.1 mg, 84percent).
Reference: [1] Synlett, 2014, vol. 25, # 6, p. 884 - 888
  • 9
  • [ 10217-72-8 ]
  • [ 68-12-2 ]
  • [ 4748-78-1 ]
Reference: [1] Russian Chemical Bulletin, 1993, vol. 42, # 3, p. 584 - 585[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1993, # 3, p. 615
  • 10
  • [ 63697-96-1 ]
  • [ 4748-78-1 ]
Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 42, p. 17037 - 17044
[2] Chemistry - A European Journal, 2017, vol. 23, # 25, p. 6019 - 6028
  • 11
  • [ 201230-82-2 ]
  • [ 100-41-4 ]
  • [ 4748-78-1 ]
Reference: [1] Patent: EP1524256, 2005, A1, . Location in patent: Page/Page column 5
[2] Patent: EP1524256, 2005, A1, . Location in patent: Page/Page column 5
[3] Patent: EP1524256, 2005, A1, . Location in patent: Page/Page column 5
  • 12
  • [ 97-94-9 ]
  • [ 17763-69-8 ]
  • [ 4748-78-1 ]
Reference: [1] European Journal of Organic Chemistry, 2009, # 22, p. 3688 - 3692
  • 13
  • [ 622-96-8 ]
  • [ 4748-78-1 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 45, p. 38592 - 38601
  • 14
  • [ 35076-76-7 ]
  • [ 127506-37-0 ]
  • [ 119200-33-8 ]
  • [ 4748-78-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, # 6, p. 1070 - 1075[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 6, p. 1189 - 1195
[3] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, # 6, p. 1070 - 1075[4] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 6, p. 1189 - 1195
  • 15
  • [ 63697-96-1 ]
  • [ 768-59-2 ]
  • [ 4748-78-1 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 25, p. 6019 - 6028
  • 16
  • [ 2039-82-9 ]
  • [ 201230-82-2 ]
  • [ 1791-26-0 ]
  • [ 4748-78-1 ]
Reference: [1] Organic Process Research and Development, 2008, vol. 12, # 4, p. 566 - 574
  • 17
  • [ 63697-96-1 ]
  • [ 622-96-8 ]
  • [ 768-59-2 ]
  • [ 4748-78-1 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 25, p. 6019 - 6028
  • 18
  • [ 622-96-8 ]
  • [ 622-97-9 ]
  • [ 536-50-5 ]
  • [ 122-00-9 ]
  • [ 4748-78-1 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 25, p. 4910 - 4914
[2] Journal of Organic Chemistry, 1983, vol. 48, # 25, p. 4910 - 4914
  • 19
  • [ 63697-96-1 ]
  • [ 622-96-8 ]
  • [ 768-59-2 ]
  • [ 1791-26-0 ]
  • [ 4748-78-1 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 25, p. 6019 - 6028
  • 20
  • [ 622-96-8 ]
  • [ 622-97-9 ]
  • [ 67035-84-1 ]
  • [ 122-00-9 ]
  • [ 4748-78-1 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 25, p. 4910 - 4914
  • 21
  • [ 33967-18-9 ]
  • [ 937-30-4 ]
  • [ 4748-78-1 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 33, p. 6247 - 6251
  • 22
  • [ 6921-43-3 ]
  • [ 127506-37-0 ]
  • [ 119200-33-8 ]
  • [ 4748-78-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, # 6, p. 1070 - 1075[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 6, p. 1189 - 1195
  • 23
  • [ 67-68-5 ]
  • [ 4748-78-1 ]
Reference: [1] Patent: US2004/82785, 2004, A1, . Location in patent: Page 1-2
  • 24
  • [ 622-96-8 ]
  • [ 122-00-9 ]
  • [ 4748-78-1 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 23, p. 2647 - 2650
[2] Tetrahedron Letters, 1991, vol. 32, # 23, p. 2647 - 2650
[3] Catalysis Science and Technology, 2013, vol. 3, # 9, p. 2270 - 2277
  • 25
  • [ 18869-30-2 ]
  • [ 4748-78-1 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 37, p. 4203 - 4206
  • 26
  • [ 67302-72-1 ]
  • [ 4748-78-1 ]
Reference: [1] Chemische Berichte, 1939, vol. 72, p. 1064,1067
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1903, vol. 136, p. 558
  • 27
  • [ 622-96-8 ]
  • [ 536-50-5 ]
  • [ 80463-22-5 ]
  • [ 122-00-9 ]
  • [ 4748-78-1 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 6, p. 578 - 583
  • 28
  • [ 1467-05-6 ]
  • [ 4748-78-1 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1945, vol. 64, p. 205,212
[2] Journal of the Chemical Society, 1940, p. 692,702
  • 29
  • [ 100-41-4 ]
  • [ 4748-78-1 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1903, vol. 136, p. 558
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1903, vol. 136, p. 558
  • 30
  • [ 62936-36-1 ]
  • [ 4748-78-1 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1903, vol. 136, p. 558
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1903, vol. 136, p. 558
  • 31
  • [ 7099-89-0 ]
  • [ 4748-78-1 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1903, vol. 136, p. 558
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1903, vol. 136, p. 558
  • 32
  • [ 246161-07-9 ]
  • [ 4748-78-1 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1903, vol. 136, p. 558
  • 33
  • [ 67302-72-1 ]
  • [ 4748-78-1 ]
  • [ 1227476-15-4 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 1999, vol. 38, # 6, p. 533 - 540
  • 34
  • [ 246161-07-9 ]
  • [ 4748-78-1 ]
  • [ 501-60-0 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 1999, vol. 38, # 6, p. 533 - 540
  • 35
  • [ 67302-73-2 ]
  • [ 4748-78-1 ]
  • [ 1602-00-2 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 1999, vol. 38, # 6, p. 533 - 540
  • 36
  • [ 67302-75-4 ]
  • [ 4748-78-1 ]
  • [ 3646-57-9 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 1999, vol. 38, # 6, p. 533 - 540
  • 37
  • [ 67302-66-3 ]
  • [ 4748-78-1 ]
  • [ 61653-33-6 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 1999, vol. 38, # 6, p. 533 - 540
  • 38
  • [ 30669-08-0 ]
  • [ 4748-78-1 ]
  • [ 501-58-6 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 1999, vol. 38, # 6, p. 533 - 540
  • 39
  • [ 622-96-8 ]
  • [ 622-97-9 ]
  • [ 768-59-2 ]
  • [ 122-00-9 ]
  • [ 4748-78-1 ]
Reference: [1] Environmental Science and Technology, 1999, vol. 33, # 3, p. 461 - 468
  • 40
  • [ 15687-27-1 ]
  • [ 123-07-9 ]
  • [ 492-37-5 ]
  • [ 38861-78-8 ]
  • [ 4167-74-2 ]
  • [ 38861-88-0 ]
  • [ 53949-53-4 ]
  • [ 100319-40-2 ]
  • [ 40150-92-3 ]
  • [ 67381-50-4 ]
  • [ 144-62-7 ]
  • [ 4748-78-1 ]
Reference: [1] Ultrasonics Sonochemistry, 2016, vol. 29, p. 485 - 494
  • 41
  • [ 85623-71-8 ]
  • [ 16649-50-6 ]
  • [ 4748-78-1 ]
Reference: [1] Molecular crystals and liquid crystals, 1983, vol. 90, # 3-4, p. 307 - 321
  • 42
  • [ 7647-01-0 ]
  • [ 7446-70-0 ]
  • [ 74-90-8 ]
  • [ 100-41-4 ]
  • [ 108-90-7 ]
  • [ 4748-78-1 ]
Reference: [1] Journal of Organic Chemistry, 1943, vol. 8, p. 147,148
[2] Journal of the Chemical Society, 1936, p. 339,342
  • 43
  • [ 33967-18-9 ]
  • [ 937-30-4 ]
  • [ 4748-78-1 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 33, p. 6247 - 6251
  • 44
  • [ 4748-78-1 ]
  • [ 40307-11-7 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 250, p. 303 - 314
[2] Patent: US3947470, 1976, A,
  • 45
  • [ 4748-78-1 ]
  • [ 161876-64-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 42, p. 11285 - 11288[2] Angew. Chem., 2014, vol. 126, # 42, p. 11467 - 11470,4
  • 46
  • [ 4748-78-1 ]
  • [ 2567-29-5 ]
Reference: [1] ChemMedChem, 2011, vol. 6, # 5, p. 904 - 921
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