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[ CAS No. 131170-40-6 ] {[proInfo.proName]}

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Chemical Structure| 131170-40-6
Chemical Structure| 131170-40-6
Structure of 131170-40-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131170-40-6 ]

CAS No. :131170-40-6 MDL No. :MFCD06408344
Formula : C11H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MJEMBQXUGUQDEK-UHFFFAOYSA-N
M.W : 176.21 Pubchem ID :3652665
Synonyms :

Calculated chemistry of [ 131170-40-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.56
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.36
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.0971 mg/ml ; 0.000551 mol/l
Class : Soluble
Log S (Ali) : -3.82
Solubility : 0.0266 mg/ml ; 0.000151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.187 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 131170-40-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 131170-40-6 ]

* 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 [ 131170-40-6 ]

[ 131170-40-6 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 124-38-9 ]
  • [ 2214-14-4 ]
  • [ 131170-40-6 ]
  • [ 131170-39-3 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium; potassium <i>tert</i>-butylate 1) hexane, 2h; Yield given. Multistep reaction. Yields of byproduct given;
  • 2
  • [ 3591-42-2 ]
  • [ 131170-40-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 74 percent / Na, EtOH / Heating 2: 1) BuLi, tert-BuOK / 1) hexane, 2h
  • 3
  • [ 1147531-04-1 ]
  • [ 131170-40-6 ]
  • [ 1622303-33-6 ]
YieldReaction ConditionsOperation in experiment
66% Stage #1: 2-methyl-4-(1-methylcyclopropyl)benzoic acid With thionyl chloride In dichloromethane at 0℃; for 2h; Stage #2: 3-bromo-2-[[tert-butyl(dimethyl)silyl]oxymethyl] aniline With triethylamine In dichloromethane at 0 - 20℃; for 12h; Step-d: Synthesis of N-(3-bromo-2-(((tert-butyldimethylsilyl) oxy) methyl) phenyl)-4-(l- methylcyclopropyPbenzamide To a stirred solution of 4-(l-methylcyclopropyl) benzoic acid (0.156 g, 0.88 mmol) in DCM (10 ml) was added thionyl chloride (0.7 ml) at 0°C. The reaction mixture was allowed to stir at 0°C for 2 h. Solvent was concentrated under reduced pressure, the residue obtained was re- dissolved in DCM (10 ml) and cooled to 0°C. Then TEA (0.5 ml. 3.79 mmol) and 3-bromo-2- (((tert-butyldimethylsilyl)oxy)methyl)aniline (0.2 g, 0.632 mmol) were added. The reaction mixture was stirred at room temperature for 12 h. The reaction mixture was diluted with ice water and the product was extracted with DCM. The organic layer dried and concentrated. The crude material obtained was purified using column chromatography eluted in 2% EtOAc-hexane to afford the title compound (0.2 g, 66 %). 1H NMR (400 MHz, DMSO-d6) δ 9.91 (s, 1H), 8.34 (d, J=7.6 Hz, 1H), 7.86 (d, J=8.4 Hz, 2H), 7.32-7.26 (m, 3H), 7.22 (t, Ji=8.4 Hz, J2=7.6 Hz, 1H), 5.10 (s, 2H), 1.59 (s, 3H), 0.94-0.81 (m, 13H), 0.15 (s, 6H).
  • 4
  • [ 619-42-1 ]
  • [ 131170-40-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate / 1,4-dioxane / 6 h / 110 °C / Sealed tube; Inert atmosphere 2.1: diethylzinc; trifluoroacetic acid / dichloromethane; n-heptane / 0.33 h / 0 °C 2.2: 16 h / 0 - 20 °C 3.1: water; lithium hydroxide monohydrate / tetrahydrofuran; methanol / 12 h / 20 °C
  • 5
  • [ 26581-23-7 ]
  • [ 131170-40-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: diethylzinc; trifluoroacetic acid / dichloromethane; n-heptane / 0.33 h / 0 °C 1.2: 16 h / 0 - 20 °C 2.1: water; lithium hydroxide monohydrate / tetrahydrofuran; methanol / 12 h / 20 °C
  • 6
  • [ 1622303-32-5 ]
  • [ 131170-40-6 ]
YieldReaction ConditionsOperation in experiment
57.97% With lithium hydroxide monohydrate; water In tetrahydrofuran; methanol at 20℃; for 12h; Step-c: Synthesis of 4-(l-methylcyclopropyl) benzoic acid To a stirred solution of methyl 4-(l-methylcyclopropyl) benzoate (0.15 g, 0.78 mmol) in MeOH (10 ml), THF (2 ml) and water (1 ml) was added lithium hydroxide monohydrate (0.1 g, 2.36 mmol). The reaction mixture was stirred at RT for a period of 12 h. The excess solvent was concentrated under reduced pressure; the residue was dissolved in water and acidified with IN HC1. The precipitated solid was collected by filtration to afford the title compound (0.080 g, 57.97 %). *H NMR (400 MHz, DMSO-d6) δ 12.76 (s, 1H), 7.85 (d, J=8.3 Hz, 2H), 7.31 (d, J=8.3 Hz, 2H), 1.40 (s, 3H), 0.93-0.82 (m, 4H).
  • 7
  • [ 99548-55-7 ]
  • [ 131170-40-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / water; tetrahydrofuran / 2 h / 80 °C 2: diethylzinc; diiodomethane / dichloromethane; toluene / 16 h / 20 °C 3: water; lithium hydroxide / 1,4-dioxane / 1 h / 15 °C
  • 8
  • [ 1178884-57-5 ]
  • [ 131170-40-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diethylzinc; diiodomethane / dichloromethane; toluene / 16 h / 20 °C 2: water; lithium hydroxide / 1,4-dioxane / 1 h / 15 °C
  • 9
  • [ 1178884-58-6 ]
  • [ 131170-40-6 ]
YieldReaction ConditionsOperation in experiment
93.9% With water; lithium hydroxide In 1,4-dioxane at 15℃; for 1h; 339.2 Methyl 2-methyl-4-(1-methylcyclopropyl)benzoate (80.0 mg, 0.39 mmol) was hydrolyzed as usual (General Method NaOH) to afford 2-methyl-4-(1- methylcyclopropyl)benzoic acid (70 mg, 93.9% yield) as a white solid. ‘H NMR (400 MHz,CD3OD): 7.83 (d, I = 8.0 Hz, 1H), 7.15 - 7.10 (m, 2H), 2.56 (s, 3H), 1.42 (s, 3H), 0.95 - 0.85 (m, 2H), 0.85 - 0.75 (m, 2H).
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