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[ CAS No. 39549-79-6 ] {[proInfo.proName]}

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Chemical Structure| 39549-79-6
Chemical Structure| 39549-79-6
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Product Details of [ 39549-79-6 ]

CAS No. :39549-79-6 MDL No. :MFCD00221474
Formula : C8H10N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :RUHKZVAPXHIWJH-UHFFFAOYSA-N
M.W : 150.18 Pubchem ID :2801474
Synonyms :

Calculated chemistry of [ 39549-79-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.91
TPSA : 69.11 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 4.17 mg/ml ; 0.0278 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 2.74 mg/ml ; 0.0182 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.51 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 39549-79-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39549-79-6 ]

* 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 [ 39549-79-6 ]

[ 39549-79-6 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 64-18-6 ]
  • [ 39549-79-6 ]
  • [ 75844-40-5 ]
YieldReaction ConditionsOperation in experiment
91% at 100℃; for 6h; 2-amino-4-mthylbenzamide (4.93 g, 32.8 mmol) obtained in above was added with formic acid (30 mL, 787.9 mmol), followed by stirring for 6 hours at 100°C. The reaction mixture was cooled to room temperature, concentrated under reduced pressure, and washed with water. The filtered solid was dried with warm wind in an oven (40°C) for 6 hours or more to obtain the title compound (4.79 g, 91percent). 1H-NMR Spectrum (300 MHz, DMSO-rftf): delta 8.06 (s, 1H), 8.00 (d, 1H), 7.47 (s, 1H), 7.34 (d, 1H), 2.45 (s, 3H) MS(ESI+, m/z): 161 [M+H]+
91% at 100℃; for 6h; <strong>[39549-79-6]2-amino-4-methylbenzamide</strong> (4.93 g, 32.8 mmol) obtained in <Step 1> above was added with formic acid (30 mL, 787.9 mmol), followed by stirring for 6 hours at 100° C. The reaction mixture was cooled to room temperature, concentrated under reduced pressure, and washed with water. The filtered solid was dried with warm wind in an oven (40° C.) for 6 hours or more to obtain the title compound (4.79 g, 91percent). 1H-NMR Spectrum (300 MHz, DMSO-d6): delta 8.06 (s, 1H), 8.00 (d, 1H), 7.47 (s, 1H), 7.34 (d, 1H), 2.45 (s, 3H) MS (ESI+, m/z): 161 [M+H]+
84% at 100℃; for 6h; A mixture of <strong>[39549-79-6]2-amino-4-methylbenzamide</strong> (20 g, 133 mmol) and formic acid (120 ml, 3129 mmol) was heated to 100 0C for 6 h. The reaction was cooled to RT and the volatiles were removed under reduced pressure. The residue was then washed carefully with aqueous saturated sodium bicarbonate and then with water. The tan solid was then dried in a vacuum oven at 45 0C overnight to give 7-methylquinazolin-4(3H)-one (18.00 g, 84percent yield). MS (ESI, pos. ion) m/z: 161 [M+H]+
Example 332; Preparation of 7-methyIquinazolin-4(3H)-oneA mixture of <strong>[39549-79-6]2-amino-4-methylbenzamide</strong> (20 g, 133 mmol)and formic acid (120 ml, 3129 mmol) was heated to 100 0C. After 6 hours, the reaction was cooled down to to RT and the volatiles were removed under reduced pressure. The residue was then washed carefully with aqueous saturated sodium bicarbonate and then with water. The tan solid <n="118"/>was then dried in a vacuum oven at 45 0C overnight to give 7-methylquinazolin-4(3H)- one. MS (M+H)+ 161.

  • 2
  • [ 26830-95-5 ]
  • [ 39549-79-6 ]
  • [ 26830-96-6 ]
  • 3
  • [ 39549-79-6 ]
  • [ 39145-59-0 ]
  • 2-(1<i>H</i>-benzimidazol-2-yl)-5-methyl-aniline [ No CAS ]
  • 4
  • [ 39549-79-6 ]
  • [ 636-24-8 ]
  • 5-methyl-2-(5-methyl-1(3)<i>H</i>-benzimidazol-2-yl)-aniline [ No CAS ]
  • 5
  • [ 39549-79-6 ]
  • 7-methylbenzo[d][1,2,3]triazin-4(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% A suspension of 2-amino-5-methylbenzamide (404 mg, 2.7 mmol) in HCl (2N, 5 mL) at 0 C was treated with NaNO2 (208 mg, 3.0 mmol). The mixture was stirred for 1 h, then made basic with Na2CO3 (20 % soln). The resulting solid was collected via vacuum filtration to provide 249 mg (57 %) of the title compound as a brown solid. 1H EPO <DP n="53"/>NMR (DMSO-J6) delta 8.11 (d, 1 H), 7.96 - 8.00 (m, 1 H), 7.73 (ddd, 1 H), 2.56 (s, 3 H). MS (ES) 160 (M - H), 162 (M + H).
General procedure: A solution of anthranilamide (30 mmol) in 1N HCl (120 mL) was stirred at 0 C for 20 min. Then, sodium nitrite (60 mmol) dissolved in deionized water (100 mL) was added dropwise to the above solution for 40 min. After another 2 h of stirringat 0 C, 30% NaOH solution was added slowly to adjustp H value to 8.0. The reaction mixture was allowed to stir vigorously for 15 min. The precipitated product was filtered, washed with deionized water (200 mL), and dried to afford compounds 10 in yields of 40-92%.
  • 7
  • [ 39549-79-6 ]
  • [ 541-41-3 ]
  • 2-ethoxycarbonylamino-4-methyl-benzoic acid amide [ No CAS ]
  • 8
  • [ 39549-79-6 ]
  • [ 108-24-7 ]
  • [ 194473-09-1 ]
  • 9
  • [ 39549-79-6 ]
  • [ 108-24-7 ]
  • [ 2305-36-4 ]
  • 4-methyl-2-(2,7-dimethyl-4-oxo-4<i>H</i>-quinazolin-3-yl)-benzoic acid [ No CAS ]
  • 4-methyl-2-(2,7-dimethyl-4-oxo-4<i>H</i>-quinazolin-3-yl)-benzoic acid amide [ No CAS ]
  • 10
  • [ 26830-96-6 ]
  • [ 39549-79-6 ]
YieldReaction ConditionsOperation in experiment
53% With sulfuric acid; In water; at 120℃; for 0.333333h; Concentrated sulfuric acid (3 mL) was carefully added to a suspension of 2- amino-4-methylbenzonitrile (800 mg, 6.1 mmol) in H2O (1 mL). The solution was then placed into an oil bath, pre-heated to 120 0C, the reaction stirred for 20 min and then immediately cooled in an ice bath. The solution was made basic via the addition of 5 percent NaOH and the resulting solid collected via vacuum filtration. 484.4 mg (53 percent) of the title compound as a light brown solid were obtained. 1H NMR (DMSO-dbeta) delta 7.63 (br s, 1 H), 7.42 (d, 1 H), 6.95 (br s, 1 H), 6.55 (br s, 2 H), 6.45 - 6.48 (m, 1 H), 6.29 (ddd, 1 H), 2.16 (s, 3 H). MS (ES) 134 (M - 16).
43% With potassium hydroxide; In ethanol; for 8h;Reflux; 2-amino-4-methylbenzonitrile (10 g, 75.7 mmol) was dissolved in ethanol, added with potassium hydroxide (21.2 g, 378 mmol), followed by refluxing for 8 hours. The reaction mixture was cooled to room temperature, concentrated under reduced pressure, and dissolved in ethyl acetate. The organic layer formed was washed with a saturated aqueous solution of sodium bicarbonate and brine. The obtained organic layer is dried over anhydrous sodium sulfate, concentrated under reduced pressure, and recrystallized from ethanol to obtain the title compound (4.9 g, 43percent). 1H-NMR Spectrum (300 MHz, DMSO- 6): delta 7.40 (d, 1H), 6.52 (s, 2H), 6.45 (s, 1H), 6.28 (d, lH), 2.14 (s, 3H)
43% With potassium hydroxide; In ethanol; for 8h;Reflux; 2-amino-4-methylbenzonitrile (10 g, 75.7 mmol) was dissolved in ethanol, added with potassium hydroxide (21.2 g, 378 mmol), followed by refluxing for 8 hours. The reaction mixture was cooled to room temperature, concentrated under reduced pressure, and dissolved in ethyl acetate. The organic layer formed was washed with a saturated aqueous solution of sodium bicarbonate and brine. The obtained organic layer is dried over anhydrous sodium sulfate, concentrated under reduced pressure, and recrystallized from ethanol to obtain the title compound (4.9 g, 43percent). 1H-NMR Spectrum (300 MHz, DMSO-d6): delta 7.40 (d, 1H), 6.52 (s, 2H), 6.45 (s, 1H), 6.28 (d, 1H), 2.14 (s, 3H)
  • 11
  • [ 39549-79-6 ]
  • [ 57-13-6 ]
  • [ 62484-15-5 ]
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