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[ CAS No. 267651-23-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 267651-23-0
Chemical Structure| 267651-23-0
Chemical Structure| 267651-23-0
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Product Details of [ 267651-23-0 ]

CAS No. :267651-23-0 MDL No. :MFCD22573042
Formula : C9H9BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IBHCVANJIBGASI-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :59544891
Synonyms :

Calculated chemistry of [ 267651-23-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.83
TPSA : 26.3 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.27 mg/ml ; 0.00118 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.796 mg/ml ; 0.00347 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0436 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 267651-23-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 267651-23-0 ]

* 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.

  • Upstream synthesis route of [ 267651-23-0 ]
  • Downstream synthetic route of [ 267651-23-0 ]

[ 267651-23-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 267651-22-9 ]
  • [ 267651-23-0 ]
YieldReaction ConditionsOperation in experiment
76% With [RuCl2(PPh3)2(2-PyCH21,3,5-triaza-7-phosphadamantane)].Br; potassium hydroxide In water for 48 h; Schlenk technique; Reflux; Inert atmosphere General procedure: Ruthenium complex 2 (5 molpercent), KOH (15 molpercent), alcohol (5 mmol) and H2O (1.0 mL) wereplaced in Schlenk tube. The reaction mixture was stirred under reflux for 48 h. After completion of thereaction, the product was extracted with dichloromethane. Then all DCM were evaporated under vacuo,the product ketones and aldehydes were isolated from crude mixture by column chromatography usinghexane/EtOAc as eluent. The formation of products was confirmed by comparing the 1H-NMR datawith literature reports.
Reference: [1] Organic letters, 2000, vol. 2, # 8, p. 1031 - 1032
[2] Synlett, 2018, vol. 29, # 12, p. 1644 - 1648
  • 2
  • [ 75-16-1 ]
  • [ 267651-23-0 ]
YieldReaction ConditionsOperation in experiment
93% at 0℃; for 3 h; Step 2. 3-Bromo-2,N-dimethoxy-N-methyl-benzamide (Preparation 6a- 1 , 1.92 g, 7.0 mmol) was dissolved in tetrahydrofuran (6 mL). To this solution was added methylmagnesium bromide (3M in diethyl ether, 4.67 mL, 14.0 mmol) at 0 °C and the mixture stirred for 3 h. The reaction was quenched with saturated aqueous ammonium chloride (10 mL) and extracted with ethyl acetate (2 x 15 mL). The combined organic layers were washed with water (10 mL) and brine (10 mL), dried over sodium sulfate and evaporated to give the title compound (1.5 g, 6.55 mmol, 93percent) as a light brown powder. LCMS: 96percent, Rt 1.506, ESMS m/z no ionization.
93% at 0℃; for 3 h; Step 2. 3-Bromo-2,N-dimethoxy-N-methyl-benzamide (Preparation 6a-1, 1.92 g, 7.0 mmol) was dissolved in tetrahydrofuran (6 mL). To this solution was added methylmagnesium bromide (3M in diethyl ether, 4.67 mL, 14.0 mmol) at 0 °C and the mixture stirred for 3 h. The reaction was quenched with saturated aqueous ammonium chloride (10 mL) and extracted with ethyl acetate (2 x 15 mL). The combined organic layers were washed with water (10 mL) and brine (10 mL), dried over sodium sulfate and evaporated to give the title compound (1.5 g, 6.55 mmol, 93percent) as a light brown powder. LCMS: 96percent, Rt 1.506, ESMS m/z no ionization.
Reference: [1] Patent: WO2015/20553, 2015, A1, . Location in patent: Paragraph 00120
[2] Patent: WO2015/50472, 2015, A1, . Location in patent: Paragraph 00116; 00118
  • 3
  • [ 38603-09-7 ]
  • [ 267651-23-0 ]
Reference: [1] Organic letters, 2000, vol. 2, # 8, p. 1031 - 1032
  • 4
  • [ 101084-39-3 ]
  • [ 267651-23-0 ]
Reference: [1] Patent: WO2015/20553, 2015, A1,
[2] Patent: WO2015/50472, 2015, A1,
[3] Patent: WO2015/50471, 2015, A1,
[4] Patent: CN106565625, 2017, A,
  • 5
  • [ 3883-95-2 ]
  • [ 267651-23-0 ]
Reference: [1] Patent: CN106565625, 2017, A,
  • 6
  • [ 121789-32-0 ]
  • [ 267651-23-0 ]
Reference: [1] Patent: CN106565625, 2017, A,
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