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[ CAS No. 644-36-0 ] {[proInfo.proName]}

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Chemical Structure| 644-36-0
Chemical Structure| 644-36-0
Structure of 644-36-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 644-36-0 ]

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Product Details of [ 644-36-0 ]

CAS No. :644-36-0 MDL No. :MFCD00004328
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RZWGTXHSYZGXKF-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :69519
Synonyms :

Calculated chemistry of [ 644-36-0 ]      Expand+

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 : 1.0
Molar Refractivity : 42.95
TPSA : 37.3 ?2

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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.828 mg/ml ; 0.00551 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.691 mg/ml ; 0.0046 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.429 mg/ml ; 0.00286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 644-36-0 ]

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 [ 644-36-0 ]

* 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 [ 644-36-0 ]

[ 644-36-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 644-36-0 ]
  • [ 917-54-4 ]
  • [ 137144-15-1 ]
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  • [ 644-36-0 ]
  • [ 74-88-4 ]
  • [ 137144-15-1 ]
  • 3
  • [ 644-36-0 ]
  • [ 287119-83-9 ]
YieldReaction ConditionsOperation in experiment
42% With sulfuric acid; nitric acid; In dichloromethane; at -20 - 20℃; Intermediate 80A: Preparation of 2-(2-methyl-5-nitrophenyl)acetic acid [00224] A solution of 2-o-tolylacetic acid (3.54 g, 23.6 mmol) in DCM (12 mL) was added to a pre-cooled mixture of concentrated sulfuric acid (10 mL, 188 mmol) and 90% nitric acid (1 mL, 22.4 mmol) at - 20 0C. The reaction mixture was stirred at - 20 0C for 30 minutes, then slowly warmed to room temperature and stirred overnight. The reaction mixture was poured into ice-water. The white solid was collected by filtration, rinsed with water, and concentrated. The solid was triturated with ether and filtered to obtain Intermediate 8OA (2.4 g, 42%) as a white solid. 1H NMR (400 MHz, DMSO-d6) delta ppm 12.62 (1 H, br. s.), 8.13 (1 H, d, J = 2.51 Hz), 8.04 (1 H, dd, J = 8.28, 2.51 Hz), 7.47 (1 H, d, J = 8.53 Hz), 3.80 (2 H, s), 2.34 (3 H, s).
34.6% The starting material 2-methyl-phenylacetic acid (200.0 g, 1.33 mol)Was dissolved in dichloromethane (700 mL)0 C below slowly addedConcentrated sulfuric acid (584 mL),After the addition reaction was continued for 0.5 hours,Then concentrated nitric acid (30 mL)Maintain the temperature at -2 ~ 3 reaction 16 hours;After the reaction,Poured into 500 mL of water,Extracted with dichloromethane, dried,Concentrated to give Compound 1-2 (90.0 g) in a yield of 34.6%.
32% With sulfuric acid; nitric acid; In dichloromethane; at -10℃; for 1h; Step 1: a 500 mL round bottom flask was charged with conc. sulfuric acid (130 mL) and cooled to -10C. A solution of o-tolyacetic acid (10 g, 66.58 mmol) in CH2CI2 (35 mL) was added dropwise. After that, a solution of conc. sulfuric acid(27 mL) and nitric acid (2.7 mL) was slowly added dropwise. The reaction mixture was stirred at -10C for 1 h and then poured onto ice. The aqueous phase was extracted with EtOAc. The organic layer was washed with water and brine, dried, filtered and the solution was concentrated under reduced pressure. The resulting solid was triturated in Et20 and filtered off to afford 2-(2-methyl-5-nitrophenyl)acetic acid as white solid (4.21 g, 32%).
With sulfuric acid; nitric acid; In dichloromethane; A. Acylating Reagent (2-Methyl-5-nitrophenyl)acetic acid A 1 L round bottom flask was charged with conc. sulfuric acid (500 mL) and cooled to -12 C. (ethyleneglycol-dry ice). (2-Methylphenyl)acetic acid (35.4 g, 0.24 mol) dissolved in dichloromethane (120 mL) was added during 10 minutes and the mixture was then treated dropwise during two hours with a pre-cooled (ethylene glycol-dry ice) solution of conc. sulfuric acid (100 mL) and 100% nitric acid (10 mL). The reaction mixture was stirred for one hour at -12 C. and then poured on ice. The aqueous phase was extracted with ethyl acetate (3*1 L). The combined organic phases were washed with brine (2*1L) and water (2*1 L), dried (Na2SO4) and concentrated in vacuo to give the 38.1 g crude mixture (38 g). 1H NMR showed a 70:30 mixture of the title compound and (2-methyl-3-nitrophenyl)acetic acid, and the title compound was purified by trituration with diethyl ether.
With sulfuric acid; nitric acid; In dichloromethane; at -20 - 20℃; for 0.75h; - Step 1: a solution of o-tolyacetic acid (5.0 g, 33.29 mmol), in CH2CI2 (15 mL) was added dropwise to a pre-cooled mixture of conc. sulfuric acid (26 mL, 266.3 mmol) and 99.5% nitric acid (1.35 mL, 31.63 mmol) at -20C. The reaction mixture was stirred at that temperature for 30 mm, then slowly warmed to rt and stirred for 1 5h. The reaction mixture was poured into ice-water. The white solid was collected by filtration and washed with water. The solid was triturated with Et20 and filtered to obtain the mono and di-nitration products in a 1:1 ratio (4.78 g), that will be separated after the next esterification step.

  • 4
  • [ 644-36-0 ]
  • 2-methyl-3,5-dinitrophenylacetic acid [ No CAS ]
  • [ 287119-83-9 ]
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