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[ CAS No. 611-05-2 ] {[proInfo.proName]}

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Chemical Structure| 611-05-2
Chemical Structure| 611-05-2
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Product Details of [ 611-05-2 ]

CAS No. :611-05-2 MDL No. :MFCD00091833
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XPAYEWBTLKOEDA-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :11898
Synonyms :

Calculated chemistry of [ 611-05-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.63
TPSA : 71.84 ?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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.509 mg/ml ; 0.00335 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.0779 mg/ml ; 0.000512 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.47 mg/ml ; 0.0162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 611-05-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P273-P309-P310-P302+P352 UN#:2660
Hazard Statements:H301+H311+H331-H373-H401-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 611-05-2 ]

* 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.

  • Downstream synthetic route of [ 611-05-2 ]

[ 611-05-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 611-05-2 ]
  • [ 52414-98-9 ]
YieldReaction ConditionsOperation in experiment
73% Preparation of 4-bromo~2-methyI-1-nitro-benzene (102):[0190] To an ice cold solution of 10.0 g (65.7 mmol) 3-methyl-4-nitro-phenylamine in 200 niL acetone, was added 21 niL (197.2 mmol) 48% HBr. 4.54g (65.7 mmol) NaNO2 was dissolved in 20 mL water and was added dropwise to the amine solution at a rate to keep the temperature under 5 C. The mixture was stirred at this temperature for an additional 10 minutes then 1.5 g (10 mmol) solid CuBr was added portion-wise at a rate to keep the temperature under 15 C. The reaction was complete when no EPO <DP n="94"/>more nitrogen evaluated (about 15 minutes). The reaction mixture was evaporated to dryness; the residue was dissolved in a mixture of 500 mL water and 750 mL ethyl acetate. The organic phase was separated, washed with water (2x), saturated NaCl (2x) and was dried (Na2SO4). It was then evaporated to dryness to give the crude product as a yellow solid which was purified by filtering through 400 mL silica gel pad using toluene elution;Yield: 10.45g (73%);1H-NMR (CDCl3): delta (ppm) 7.87 (d, 1H, J=8.7Hz), 7.51-7.46 (m, 2H), 2.61 (s, 3H).
73% To an ice cold solution of 10.0 g (65.7 mmol) 3-methyl-4-nitro-phenylamine in 200 mL acetone, was added 21 mL (197.2 mmol) 48% HBr. 4.54 g (65.7 mmol) NaNO2 was dissolved in 20 mL water and was added dropwise to the amine solution at a rate to keep the temperature under 5 C. The mixture was stirred at this temperature for an additional 10 minutes then 1.5 g (10 mmol) solid CuBr was added portion-wise at a rate to keep the temperature under 15 C. The reaction was complete when no more nitrogen evaluated (about 15 minutes). The reaction mixture was evaporated to dryness; the residue was dissolved in a mixture of 500 mL water and 750 mL ethyl acetate. The organic phase was separated, washed with water (2*), saturated NaCl (2*) and was dried (Na2SO4). It was then evaporated to dryness to give the crude product as a yellow solid which was purified by filtering through 400 mL silica gel pad using toluene elution; Yield: 10.45 g (73%); 1H-NMR (CDCl3): delta (ppm) 7.87 (d, 1H, J=8.7 Hz), 7.51-7.46 (m, 2H), 2.61 (s, 3H).
73% To an ice cold solution of 10.0 g (65.7 mmol) 3-methyl-4-nitro-phenylamine in 200 mL acetone, was added 21 mL (197.2 mmol) 48% HBr. 4.54g (65.7 mmol) NaNO2 was dissolved in 20 mL water and was added dropwise to the amine solution at a rate to keep the temperature under 5 0C. The mixture was stirred at this temperature for an additional 10 <n="96"/>minutes then 1.5 g (10 mmol) solid CuBr was added portion- wise at a rate to keep the temperature under 15 0C. The reaction was complete when no more nitrogen evaluated (about 15 minutes). The reaction mixture was evaporated to dryness; the residue was dissolved in a mixture of 500 mL water and 750 mL ethyl acetate. The organic phase was separated, washed with water (2x), saturated NaCl (2x) and was dried (Na2SO4). It was then evaporated to dryness to give the crude product as a yellow solid which was purified by filtering through 400 mL silica gel pad using toluene elution;Yield: 10.45g (73%);1H-NMR (CDCl3): delta (ppm) 7.87 (d, IH, J=8.7Hz), 7.51-7.46 (m, 2H), 2.61 (s, 3H).
  • 2
  • [ 628-36-4 ]
  • [ 611-05-2 ]
  • [ 118111-95-8 ]
YieldReaction ConditionsOperation in experiment
PREPARATION 45 4-(3-Methyl-4-nitrophenyl)-1,2,4-triazole STR125 A mixture of 5-amino-2-nitrotoluene (2.0 g) and 1,2-<strong>[628-36-4]diformylhydrazine</strong> (1.3 g) was heated under nitrogen for 1 hour at 200°. The residue was then cooled and chromatographed on silica (Merck "MK 60.9385" [Trade Mark]) eluding with methanol:dichloromethane, 1:19. Combination and evaporation of appropriate fractions gave a solid (1.03 g) which was recrystallized from ethanol to afford 4-(3-methyl-4-nitrophenyl)-1,2,4-triazole, m.p. 208°-210°. Analysis percent: Found: C, 52.8; H, 4.0; N, 27.3; Calculated for C9 H8 N4 O2: C, 52.9; H, 3.9; N, 27.4.
Preparation 39 4-(3-Methyl-4-nitrophenyl)-1,2,4-triazole STR54 A mixture of 3-amino-6-nitrotoluene (2.0 g) and <strong>[628-36-4]1,2-diformyl-hydrazine</strong> (1.3 g) was heated under nitrogen for 1 hour at 200°. The residue was then cooled and chromatographed on silica (Merck "MK 60.9385" [Trade Mark]) eluding with methanol:dichloromethane, 1:19. Combination and evaporation of appropriate fractions gave a solid (1.03 g) which was recrystallized from ethanol to afford 4-(3-methyl-4-nitrophenyl)-1,2,4-triazole, m.p. 208°-210°. Analysis percent: Found: C,52.8; H,4.0; N,27.3; Calculated for C9 H8 N4 O2: C,52.9; H,3.9; N,27.4.
  • 3
  • [ 611-05-2 ]
  • [ 325953-41-1 ]
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