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[ CAS No. 99-75-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 99-75-2
Chemical Structure| 99-75-2
Chemical Structure| 99-75-2
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Quality Control of [ 99-75-2 ]

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Product Details of [ 99-75-2 ]

CAS No. :99-75-2 MDL No. :MFCD00008441
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 150.17 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 99-75-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.69
TPSA : 26.3 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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.271 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.187 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.216 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 99-75-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99-75-2 ]

* 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 [ 99-75-2 ]
  • Downstream synthetic route of [ 99-75-2 ]

[ 99-75-2 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 108-89-4 ]
  • [ 99-75-2 ]
  • [ 100866-13-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 8, p. 2634 - 2638
  • 2
  • [ 99-75-2 ]
  • [ 34040-64-7 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 5, p. 2407 - 2413
[2] Journal of the American Chemical Society, 1982, vol. 104, # 17, p. 4680 - 4682
[3] Patent: DE1001253, 1955, ,
[4] Canadian Journal of Chemistry, 1974, vol. 52, p. 597 - 609
  • 3
  • [ 99-75-2 ]
  • [ 34040-64-7 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 6, p. 1077 - 1082
  • 4
  • [ 99-75-2 ]
  • [ 34040-64-7 ]
  • [ 56525-63-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, p. 24 - 32[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 1, p. 30 - 39
  • 5
  • [ 99-75-2 ]
  • [ 18595-18-1 ]
Reference: [1] Patent: US2680730, 1950, ,
  • 6
  • [ 99-75-2 ]
  • [ 18469-52-8 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 28, p. 10179 - 10184
  • 7
  • [ 99-75-2 ]
  • [ 2548-29-0 ]
YieldReaction ConditionsOperation in experiment
35% at 140℃; for 5 h; Methyl 4-methylbenzoate (20 g)was heated with chlorosulfonic acid (21 g) at 140 °C for 5 h. The reaction mixture was poured slowly into ice-water and the precipitate was collected, washed by water and dried to give sulfonyl chloride b (9.9 g, 35 percent).
Reference: [1] Patent: WO2007/124546, 2007, A1, . Location in patent: Page/Page column 34
  • 8
  • [ 99-75-2 ]
  • [ 90347-66-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1986, p. 1003 - 1006[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 6, p. 1117 - 1120
[3] Journal of Organic Chemistry USSR (English Translation), 1986, p. 1003 - 1006[4] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 6, p. 1117 - 1120
  • 9
  • [ 99-75-2 ]
  • [ 7356-11-8 ]
  • [ 1571-08-0 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, p. 24 - 32[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 1, p. 30 - 39
  • 10
  • [ 99-75-2 ]
  • [ 7356-11-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1901, vol. 20, p. 155
[2] Patent: US2680730, 1950, ,
  • 11
  • [ 99-75-2 ]
  • [ 7697-37-2 ]
  • [ 7356-11-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1901, vol. 20, p. 155
  • 12
  • [ 99-75-2 ]
  • [ 76469-88-0 ]
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 5, p. 1383 - 1400
[2] Patent: US4598077, 1986, A,
[3] Journal of Organic Chemistry, 2017, vol. 82, # 2, p. 1114 - 1126
  • 13
  • [ 99-75-2 ]
  • [ 4670-56-8 ]
YieldReaction ConditionsOperation in experiment
68% With oxone; Ru(MesCO2)(4,4'-dibromobipyridine)(p-cymene); trifluoroacetic acid; trifluoroacetic anhydride In 1,2-dichloro-ethane at 110℃; for 12 h; Sealed tube; Green chemistry General procedure: The Ru(MesCO2)(L) (p-cymene) [L- 2,2’-bypyridine or 4,4’-dibromobipyridine] (2.5 molpercent), oxidant (2.0 eq) and ester (1.0 eq) were added to a sealed tube. Following that, trifluoroacetic acid (TFA) and trifluoroacetic anhydride (TFAA) in the ratio of 0.6 ml: 0.4 were added. The reaction mixture was kept on a pre-heated bath at 110°C and stirred until its completion. It was continuously monitored by TLC. Ice water was added to quench the reaction mixture and it was extracted with dichloromethane. The organic layer was dried over Na2SO4 and rota-evaporated. Finally the residue was purified by silica gel column chromatography to give corresponding products.
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 38, p. 3743 - 3746
  • 14
  • [ 99-75-2 ]
  • [ 589-18-4 ]
  • [ 22717-57-3 ]
  • [ 4670-56-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2008, vol. 6, # 7, p. 1251 - 1259
  • 15
  • [ 99-75-2 ]
  • [ 61040-81-1 ]
Reference: [1] Synthesis, 1980, # 5, p. 409 - 410
  • 16
  • [ 99-75-2 ]
  • [ 71831-21-5 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 23, p. 7793 - 7802
  • 17
  • [ 99-75-2 ]
  • [ 87808-48-8 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 2, p. 121 - 122
  • 18
  • [ 99-75-2 ]
  • [ 104901-43-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, p. 24 - 32[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 1, p. 30 - 39
[3] Journal of Organic Chemistry, 1988, vol. 53, # 23, p. 5545 - 5547
[4] Journal of the American Chemical Society, 1984, vol. 106, # 6, p. 1650 - 1663
[5] European Journal of Organic Chemistry, 2009, # 2, p. 223 - 237
  • 19
  • [ 99-75-2 ]
  • [ 2417-72-3 ]
  • [ 104901-43-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, p. 24 - 32[2] Zhurnal Organicheskoi Khimii, 1986, vol. 22, # 1, p. 30 - 39
  • 20
  • [ 99-75-2 ]
  • [ 76-05-1 ]
  • [ 116419-94-4 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 1, p. 38 - 41
  • 21
  • [ 99-75-2 ]
  • [ 73183-34-3 ]
  • [ 882679-40-5 ]
YieldReaction ConditionsOperation in experiment
59% at 120℃; for 36 h; Sealed tube; Inert atmosphere Pt(SIPr)(dvtms) (6.9 mg, 9.0 mol), B2pin2 (91 mg, 0.36 mmol), methyl 4-methylbenzoate (49mg, 0.30 mmol) and 1,3,5-triisopropylbenzene (0.10 mL) were added to a 10 mL-sample vial witha Teflon-sealed screwcap. The cap was applied to seal the vial under the flow of N2. The mixturewas stirred at 120 °C for 20 h and the resulting mixture was filtered through a pad of silica gel(eluting with 7 mL of hexane/EtOAc = 5/1). The filtrate was concentrated in vacuo and purifiedby flash column chromatography over silica gel (eluting with hexane/AcOEt = 100/1 to 50/1) togive the target borylated product as a white solid (35 mg, 42percent) and 26 mg of unreacted startingmaterial was recovered (52percent). The recovered starting material was transferred to another vial forrepeating the borylation. Pt(SIPr)(dvtms) (4.9 mg, 6.4 mol), B2pin2 (51 mg, 0.20 mmol) and1,3,5-triisopropylbenzen (0.1 mL) were added. The mixture was stirred at 120 °C for 16 h and theresulting mixture was filtered through a pad of silica gel (eluting with 7 mL of hexane/AcOEt =5/1). The filtrate was concentrated in vacuo and purified by flash column chromatography to givethe target borylated product (14 mg, 17percent based on starting arene) and 7.9 mg of unreacted startingmaterial was recovered. As a result of two borylation, 59percent of the target product was obtained and16percent of unreacted starting was recovered.Rf 0.49 (hexane/EtOAc = 5/1). White solid (49 mg, 59percent).
Reference: [1] Bulletin of the Chemical Society of Japan, 2017, vol. 90, # 3, p. 332 - 342