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Chemical Structure| 99-04-7 Chemical Structure| 99-04-7

Structure of 3-Methylbenzoic acid
CAS No.: 99-04-7

Chemical Structure| 99-04-7

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Product Details of [ 99-04-7 ]

CAS No. :99-04-7
Formula : C8H8O2
M.W : 136.15
SMILES Code : O=C(O)C1=CC=CC(C)=C1
MDL No. :MFCD00002523
InChI Key :GPSDUZXPYCFOSQ-UHFFFAOYSA-N
Pubchem ID :7418

Safety of [ 99-04-7 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302
Precautionary Statements:P280-P305+P351+P338

Computational Chemistry of [ 99-04-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 6
Fraction Csp3 0.12
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 38.37
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

37.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.44
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.37
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.69
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.93
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.68
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.82

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.56
Solubility 0.379 mg/ml ; 0.00278 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.79
Solubility 0.219 mg/ml ; 0.00161 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.13
Solubility 1.02 mg/ml ; 0.00746 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.45 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.0

Application In Synthesis of [ 99-04-7 ]

* 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.

  • Downstream synthetic route of [ 99-04-7 ]

[ 99-04-7 ] Synthesis Path-Downstream   1~19

  • 1
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YieldReaction ConditionsOperation in experiment
96% With Zn-MCM-22 catalyst; at 100 - 280℃; under 15001.5 Torr; for 6h;Inert atmosphere; Large scale; In a 2-cubic stirred reactor, 486 kg of m-methylbenzoic acid, 1314 kg of diethylamine was added,Steam jacket heated to 100 , open stirring, and keep the stirring speed of 120 r / min, to be methyl benzoic acid in diethylamine completely dissolved, the analysis of raw materials without free m-methyl benzoic acid raw materials.The reactor is filled with Zn-MCM-22 catalyst with an effective volume of about 2 m3, about 1.6 tons of catalyst, and the reactor is chargedAfter full nitrogen, open the circulating compressor, nitrogen circulation of 9m3 / min. The reactor pressure was maintained at 2.0 MPa through the reactor upper pressure regulator, and the reactor catalyst bed temperature was slowly raised to 250 C by means of a heat exchanger. Start the feed pump to 250kg / h liquid flow rate of raw materials into the raw material preheater, the material heated to 280 , through the heat exchanger to the reactor gas phase discharge temperature down to 150 into the gas-liquid separator, In the separator, most of the water as the liquid phase in the bottom of the separator, the gas phase for the circulating nitrogen and a small amount of organic amine raw materials, after heating and pressure, re-from the bottom of the reactor into the reactor, countercurrent contact with the reaction product to provide the reaction The required heat, and timely out of the organic ammonium salt from the water out of the reactor to promote the progress of the reaction.The product at the bottom of the reactor enters the product purification column and the impurities are removed by distillation to obtain N, N-diethyl-m-tolueneAmide products. Through 6 hours of continuous industrial reaction, refined after the product 550 kg, according to m-methyl benzoic acid, the product yield 96%.
Example 2; Preparation of N,N-diethyl-m-toluamide; A 10 liter stirred autoclave (Buechi) was initially charged with 3.28 kg of diethylamine (45 mol) and, with sufficient cooling, 4.08 kg of m-toluic acid (30 mol) were introduced gradually. In a strongly exothermic reaction, the m-toluic acid diethylammonium salt formed, and was kept at 50 C.The molten salt thus obtained was pumped through the reaction tube continuously at 3 l/h at a working pressure of 35 bar and exposed to a microwave power of 2.5 kW, 94% of which was absorbed by the reaction mixture. The residence time of the reaction mixture in the irradiation zone was approx. 57 seconds. At the end of the reaction tube, the reaction mixture had a temperature of 295 C.A conversion of 91% of the m-toluic acid used was attained. The crude product was pale yellow in color and contained <2 ppm of iron. After distillative removal of water of reaction and excess diethylamine and vacuum distillation of the crude product, 4.8 kg of N,N-diethyl-m-toluamide were obtained with a purity of 99%.
Example 4Preparation of N,N-diethyl-m-toluamideA 500 ml three-neck flask with gas inlet tube, stirrer, internal thermometer and pressure equalizer was initially charged with 136.2 g of m-toluic acid (1 mol) which were neutralized cautiously with 109.71 g of diethylamine (1.5 mol). In a strongly exothermic reaction, the m-toluic acid N,N-diethylammonium salt formed. Aliquots were taken from this stock solution and adjusted to the water contents specified in table 4 by adding water.2 ml of the ammonium salt or of the aqueous solutions thereof were in each case heated to a temperature of 250 C. in the microwave reactor, which established a pressure of about 20 bar. On attainment of thermal equilibrium (after approx. 1 minute), the samples were kept at this temperature and this pressure under further microwave irradiation for 20 minutes. By means of 1H NMR signal integration, the relative proportions of reactants and product in the reaction mixture were determined. The conversion rates achieved are reproduced in the last column of table 4. TABLE 4 m-Toluic acid Water Molar Conversion to N,N-dimethyl- [% by ratio of N,N-dimethyl- Reaction ammonium salt wt.] acid:amine decanamide (12) 100% by wt. 0 1:1.5 5 mol % (13) 75% by wt. 25 1:1.5 15 mol % (14) 65% by wt. 35 1:1.5 19 mol % (15) 51% by wt. 49 1:1.5 22 mol %
  • 3
  • [ 5683-31-8 ]
  • [ 78-79-5 ]
  • [ 88946-60-5 ]
  • [ 88946-65-0 ]
  • [ 99-94-5 ]
  • [ 99-04-7 ]
  • 4
  • [ 7726-95-6 ]
  • [ 99-04-7 ]
  • [ 7697-28-1 ]
  • [ 6967-82-4 ]
  • 7
  • [ 99-04-7 ]
  • [ 19181-54-5 ]
  • 8
  • [ 99-04-7 ]
  • [ 500024-27-1 ]
  • 9
  • [ 99-04-7 ]
  • C8H6Br2O2 [ No CAS ]
  • [ 6967-82-4 ]
  • 10
  • [ 99-04-7 ]
  • [ 170853-04-0 ]
  • 11
  • [ 99-04-7 ]
  • [ 2362-63-2 ]
  • 12
  • [ 88-10-8 ]
  • [ 99-04-7 ]
  • [ 134-62-3 ]
YieldReaction ConditionsOperation in experiment
97.5% With triethylamine; at 20℃; for 0.333333h; 136 g ( 1 Mole) of m-toluic acid (3-methyl benzoic acid) and 136 g (= 1 27 ml. 1 Mole) N,N-diethylcarbamoyl chloride are taken in a 1 liter two-necked round-bottom flask lltted with air condenser which is placed over a magnetic stirrer. To this, 121 g ( 167 ml. 1.2 Mole) of triethylamine, which is a organic base is added using a pressure-equalizing funnel fitted in the side neck of the round bottom flask at room temperature. After complete addition, the reaction m ixture is stirred constantly for 20 minutes at room temperature. The reaction mixture is then treated with 250 ml of water and the two layers are separated. Pure and colourless N,N-diethyl m-toluamide (DEET) is obtained by vacuum disti l lation of organic layer wh ich is the product. Purity of the compound is analyzed using GC-MS which is more than 99.5%. The yield of the product is 186 g (97.5%).
97.5% With triethylamine; at 20℃; for 0.333333h; Example 2 Preparation of N,N-Diethyl m-Toluamide (DEET) [0095] 136 g (1 Mole) of m-toluic acid (3-methyl benzoic acid) and 136 g (=127 ml, 1 Mole) N,N-diethylcarbamoyl chloride are taken in a 1 liter two-necked round-bottom flask fitted with air condenser which is placed over a magnetic stirrer. To this, 121 g (167 ml. 1.2 Mole) of triethylamine, which is a organic base is added using a pressure-equalizing funnel fitted in the side neck of the round bottom flask at room temperature. After complete addition, the reaction mixture is stirred constantly for 20 minutes at room temperature. The reaction mixture is then treated with 250 ml of water and the two layers are separated. Pure and colourless N,N-Diethyl m-toluamide (DEET) is obtained by vacuum distillation of organic layer which is the product. [0096] Purity of the compound is analyzed using GC-MS which is more than 99.5%. The yield of the product is 186 g (97.5%).
  • 13
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  • [ 530-46-1 ]
  • 14
  • [ 617-84-5 ]
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  • [ 134-62-3 ]
YieldReaction ConditionsOperation in experiment
91% With hydrogenchloride; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In 1,4-dioxane; at 120℃; for 22h; General procedure: A 20 mL Radleys Carousel screw-capped glass tube was charged with carboxylic acid (2 mmol, 1.0 equiv), DMF (1.2 mL), T3P in DMF 50%(1.28 mL, 1.4 g, 1.1 equiv) and HCl (4 M in dioxane, 0.25 mL, 1.0mmol, 0.5 equiv) at r.t. The mixture was heated to 130 C (ca. 120 C internal) and stirred until the conversion according to LC-MS or TLCwas ?95%. The solution was quenched at 10 C with aq half-saturated Na2CO3 (5 mL; caution: gas evolution) and extracted with i-PrOAc (10mL and 2 × 5 mL or until no product was present in the aqueousphase). Combined organic phases were dried over MgSO4 and concentratedunder reduced pressure. The crude product was purified bychromatography on silica gel as described below. N,N-Diethyl-3-methylbenzamide (20) The reaction was performed according to the general procedure withN,N-diethylformamide using m-toluic acid as starting material. Afterwork-up, the crude material was absorbed on Celite, concentrated todryness and purified by chromatography on silica gel (50 g IsoluteSPE column, Flash Si II; heptane-EtOAc, 4:1 to 1:2) to give 20.Yield: 347 mg (91%); yellow oil.1H NMR (500 MHz, CDCl3): delta = 7.26-7.29 (m, 1 H), 7.19 (m, 2 H), 7.14-7.16 (m, 1 H), 3.54 (br s, 2 H), 3.26 (br s, 2 H), 2.37 (s, 3 H), 1.25 (br s,3 H), 1.11 (br s, 3 H).13C NMR (125 MHz, CDCl3): delta = 171.48, 138.23, 137.29, 129.78,128.23, 126.94, 123.16, 43.28, 39.16, 21.42, 14.26, 12.96.
  • 15
  • [ 35418-07-6 ]
  • [ 99-04-7 ]
  • C18H19NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: To a solution of 3a (1 g) in ethanol was added Pd/C (5%, 0.1 g) and the mixture was stirred for 24 hrs at room temperature in a hydrogen atmosphere under atmospheric pressure. Insoluble matters were removed using Celite, and the filtrate was concentrated in vacuo to give the desired product 4a (0.76 g) as a yellow solid. To a solution of carboxylic acid (1 equiv) in CH2Cl2 (15 mL) at 0 C was added DMAP (1 equiv) and EDCI (1 equiv). The reaction mixture was stirred at 0 C for 45 minutes. At this time 4a (1 equiv) was added and the mixture was warmed to room temperature and stirred overnight. The resulting mixture was concentrated in vacuo, partitioned between 1.0 M HCl (20 ml) and ethyl acetate (3×20 mL). The combined organic layers were washed with brine (2 × 15 ml), dried over Na2SO4, filtered and concentrated in vacuo. The crude residue was purified by silica gel chromatograph using a mixture of petroleum ether/ethyl acetate (20 : 5, v/v) as eluent to afford the product as a white solid. To a solution of the obtained solid (1 equiv) in 2:3:1 THF/MeOH/H2O (18 ml) was added LiOH·H2O (1.5 equiv). After stirring at room temperature for 4 h, the volatiles were removed under reduced pressure. The residue was acidified with 1N hydrochloric acid solution, and then filtered and the filter cake was washed with 5 mL of water, dried in vacuum to afford a white powder. Recrystallization from 75% EtOH gave the desired compounds 2-17 as white solid.
  • 16
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  • [ 121-34-6 ]
  • [ 306-08-1 ]
  • [ 104-87-0 ]
  • [ 123-08-0 ]
  • [ 121-33-5 ]
  • [ 65-85-0 ]
  • [ 620-23-5 ]
  • [ 99-04-7 ]
  • [ 99-96-7 ]
  • 17
  • [ 30465-68-0 ]
  • [ 99-04-7 ]
  • N-(5-methoxyquinolin-8-yl)-5-methyl-2-(trifluoromethylthio)benzamide [ No CAS ]
  • 18
  • [ 30465-68-0 ]
  • [ 99-04-7 ]
  • N-(5-methoxyquinolin-8-yl)-3-methylbenzamide [ No CAS ]
  • 19
  • [ 99-04-7 ]
  • [ 134-62-3 ]
 

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