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[ CAS No. 603-79-2 ] {[proInfo.proName]}

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Chemical Structure| 603-79-2
Chemical Structure| 603-79-2
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Product Details of [ 603-79-2 ]

CAS No. :603-79-2 MDL No. :MFCD00002479
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RIZUCYSQUWMQLX-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :11782
Synonyms :

Calculated chemistry of [ 603-79-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.33
TPSA : 37.3 Ų

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) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 2.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.196 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.0824 mg/ml ; 0.000549 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.446 mg/ml ; 0.00297 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 603-79-2 ]

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 [ 603-79-2 ]

* 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 [ 603-79-2 ]
  • Downstream synthetic route of [ 603-79-2 ]

[ 603-79-2 ] Synthesis Path-Upstream   1~25

  • 1
  • [ 95-47-6 ]
  • [ 124-38-9 ]
  • [ 603-79-2 ]
YieldReaction ConditionsOperation in experiment
81.3% at 40℃; for 48 h; Autoclave; Inert atmosphere Under an argon atmosphere, 40 mL of dry ortho-xylene was quickly added to a 250 mL PTFE-lined autoclave.2.5 g of anhydrous AlCl3, 1.16 g of dry N-butylimidazole, the reaction vessel was sealed after the addition was complete. Then connect the CO2 cylinder to the autoclave through the pipe, open the valve to control the CO2 pressure to 6MPa,At the same time stirring was turned on, the stirring rate was 1000 rpm, and finally heating was started and 48 hours at 40°C. After the reaction was completed, 150 mL of water was added to the reaction system, and the mixture was reacted for 30 min while stirring. After that, it was extracted 3 times with 50 mL of ether. The combined extracts were concentrated and dried to give 2.76 g of an off-white solid.The off-white solid was 2,3-dimethylbenzoic acid. The above-mentioned off-white solid was dissolved in 20 mL of a 10percent wt sodium hydroxide solution, insolubles were filtered off, and a filtrate was obtained. Then, the filtrate was adjusted to pH 1 with 1 mol/L HCl and allowed to stand at room temperature for 60 min. Then it was transferred to -10°C and further crystallized and filtered to obtain crystals. The crystals were dried to give 2.29 g of 2,3-dimethylbenzoic acid as a white solid.The yield of 2,3-dimethylbenzoic acid was 81.3percent.
Reference: [1] Patent: CN107827742, 2018, A, . Location in patent: Paragraph 0059; 0060
  • 2
  • [ 5724-56-1 ]
  • [ 603-79-2 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, p. 161 - 162
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 3087 - 3091
[3] Monatshefte fuer Chemie, 1933, vol. 63, p. 79,95
[4] Journal of the American Chemical Society, 1960, vol. 82, p. 1349 - 1352
[5] Pesticide Science, 1994, vol. 41, # 2, p. 139 - 148
  • 3
  • [ 124-38-9 ]
  • [ 576-23-8 ]
  • [ 603-79-2 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 4, p. 963 - 966
[2] Recueil des Travaux Chimiques des Pays-Bas, 1960, vol. 79, p. 1211 - 1222
  • 4
  • [ 526-73-8 ]
  • [ 632-46-2 ]
  • [ 603-79-2 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 28, p. 6695 - 6699
  • 5
  • [ 95-47-6 ]
  • [ 124-38-9 ]
  • [ 619-04-5 ]
  • [ 603-79-2 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 38, p. 11379 - 11391
[2] Chemical Communications, 2014, vol. 50, # 92, p. 14360 - 14363
  • 6
  • [ 64-18-6 ]
  • [ 95-47-6 ]
  • [ 619-04-5 ]
  • [ 603-79-2 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 6, p. 959 - 962
  • 7
  • [ 526-73-8 ]
  • [ 5779-93-1 ]
  • [ 603-79-2 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 5, p. 791 - 793
  • 8
  • [ 13651-14-4 ]
  • [ 603-79-2 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4122,4128
  • 9
  • [ 5580-34-7 ]
  • [ 603-79-2 ]
Reference: [1] Pesticide Science, 1994, vol. 41, # 2, p. 139 - 148
  • 10
  • [ 95-47-6 ]
  • [ 124-38-9 ]
  • [ 619-04-5 ]
  • [ 611-01-8 ]
  • [ 603-79-2 ]
Reference: [1] Chemistry Letters, 2006, vol. 35, # 7, p. 820 - 821
[2] Journal of Organic Chemistry, 2010, vol. 75, # 22, p. 7855 - 7862
  • 11
  • [ 56812-61-4 ]
  • [ 603-79-2 ]
Reference: [1] Journal of the American Chemical Society, 1960, vol. 82, p. 1349 - 1352
  • 12
  • [ 87-59-2 ]
  • [ 603-79-2 ]
Reference: [1] Pesticide Science, 1994, vol. 41, # 2, p. 139 - 148
[2] Monatshefte fuer Chemie, 1933, vol. 63, p. 79,95
[3] Recueil des Travaux Chimiques des Pays-Bas, 1960, vol. 79, p. 1211 - 1222
  • 13
  • [ 526-73-8 ]
  • [ 603-79-2 ]
Reference: [1] Chemische Berichte, 1886, vol. 19, p. 2518
  • 14
  • [ 5724-56-1 ]
  • [ 5580-34-7 ]
  • [ 603-79-2 ]
Reference: [1] Yakugaku Zasshi, 1954, vol. 74, p. 312,314[2] Chem.Abstr., 1955, p. 3078
  • 15
  • [ 15012-36-9 ]
  • [ 603-79-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1974, p. 2339 - 2342
  • 16
  • [ 603-79-2 ]
  • [ 5724-56-1 ]
Reference: [1] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1447 - 1470
  • 17
  • [ 64-19-7 ]
  • [ 603-79-2 ]
  • [ 2142-71-4 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1362,1366
  • 18
  • [ 67-56-1 ]
  • [ 603-79-2 ]
  • [ 15012-36-9 ]
YieldReaction ConditionsOperation in experiment
98% Heating / reflux Step 1. To a solution of 2,3-dimethylbenzoic acid (50.2 g; 0.33 mol) in MeOH (1L) was added dropwise thionyl chloride (62 mL; 0.83 mol, exothermic). The reaction mixture was stirred at reflux overnight and allowed to cool to room temperature. Evaporation of the solvent in vacuo yielded compound 5 (53.3 g; 98percent) as a yellow liquid.1H-NMR (300 MHz, CDCI3): δ 2.34 (s, 3H), 3.45 (s, 3H), 3.90 (s, 3H), 7.15 (t, 1H), 7.28 (d, 1H), 7.62 (d, 1H).
98% for 3 h; Reflux [0505] Preparation of compound 2 (Scheme 13): To a solution of 1; 2,3- dimethylbenzoic acid (2.0 g, 13.3 mmol, 1.0 eq) in MeOH (30 mL) was added thionyl chloride (1.5 mL) and stirred at reflux for 3h. The mixture was concentrated, extracted with EA (30 mL). The organic layers were washed with water (2 x 30 mL),dried over Na2504, concentrated to give the desired product 2 without further purification (2.1 g, 98percent).
Reference: [1] Patent: WO2008/53319, 2008, A1, . Location in patent: Page/Page column 55
[2] Patent: WO2015/116923, 2015, A1, . Location in patent: Paragraph 0503; 0505
[3] Tetrahedron, 1998, vol. 54, # 7, p. 1207 - 1220
[4] Tetrahedron Letters, 2009, vol. 50, # 49, p. 6803 - 6806
  • 19
  • [ 74-88-4 ]
  • [ 603-79-2 ]
  • [ 15012-36-9 ]
Reference: [1] Patent: US2009/275583, 2009, A1, . Location in patent: Page/Page column 31
[2] Patent: US2012/28923, 2012, A1, . Location in patent: Page/Page column 59
[3] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 1, p. 360 - 365
  • 20
  • [ 603-79-2 ]
  • [ 15012-36-9 ]
Reference: [1] Patent: US5026856, 1991, A,
  • 21
  • [ 186581-53-3 ]
  • [ 603-79-2 ]
  • [ 15012-36-9 ]
Reference: [1] Magnetic Resonance in Chemistry, 2004, vol. 42, # 10, p. 844 - 851
  • 22
  • [ 526-73-8 ]
  • [ 5779-93-1 ]
  • [ 603-79-2 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 5, p. 791 - 793
  • 23
  • [ 603-79-2 ]
  • [ 5779-93-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 3087 - 3091
[2] Tetrahedron Letters, 1981, vol. 22, p. 161 - 162
[3] Monatshefte fuer Chemie, 1933, vol. 63, p. 79,95
  • 24
  • [ 603-79-2 ]
  • [ 13651-14-4 ]
Reference: [1] Helvetica Chimica Acta, 1990, vol. 73, # 1, p. 48 - 62
[2] Journal of the Chemical Society, Chemical Communications, 1989, # 5, p. 274 - 276
[3] Tetrahedron Letters, 1981, vol. 22, p. 161 - 162
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 3087 - 3091
[5] Journal of the American Chemical Society, 2009, vol. 131, # 36, p. 12904 - 12905
[6] Journal of Organic Chemistry, 1977, vol. 42, p. 3682 - 3686
[7] Chemosphere, 1999, vol. 38, # 9, p. 2065 - 2070
[8] Pest Management Science, 2000, vol. 56, # 10, p. 875 - 881
[9] Patent: WO2011/20193, 2011, A1, . Location in patent: Page/Page column 21
  • 25
  • [ 603-79-2 ]
  • [ 81093-21-2 ]
Reference: [1] Helvetica Chimica Acta, 1990, vol. 73, # 1, p. 48 - 62
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