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[ CAS No. 612832-83-4 ] {[proInfo.proName]}

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Chemical Structure| 612832-83-4
Chemical Structure| 612832-83-4
Structure of 612832-83-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 612832-83-4 ]

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Product Citations

Product Details of [ 612832-83-4 ]

CAS No. :612832-83-4 MDL No. :MFCD04039000
Formula : C13H12BClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SLERXVFZNNSBIX-UHFFFAOYSA-N
M.W : 262.50 Pubchem ID :4198740
Synonyms :

Calculated chemistry of [ 612832-83-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.26
TPSA : 49.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0763 mg/ml ; 0.000291 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0623 mg/ml ; 0.000237 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.57
Solubility : 0.00708 mg/ml ; 0.000027 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.25

Safety of [ 612832-83-4 ]

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

Application In Synthesis of [ 612832-83-4 ]

* 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 [ 612832-83-4 ]

[ 612832-83-4 ] Synthesis Path-Downstream   1~10

  • 1
  • 3-(2-bromo-thiophen-3-yl)-benzenesulfonamide [ No CAS ]
  • [ 612832-83-4 ]
  • 3-[2-(2-benzyloxy-5-chloro-phenyl)-thiophen-3-yl]-benzenesulfonamide [ No CAS ]
  • 2
  • [ 612832-83-4 ]
  • [ 848188-14-7 ]
  • [ 848188-16-9 ]
  • 3
  • C19H24BClO3 [ No CAS ]
  • [ 612832-83-4 ]
  • 4
  • [ 887495-79-6 ]
  • [ 612832-83-4 ]
  • [ 887495-80-9 ]
  • 8
  • [ 100398-25-2 ]
  • [ 612832-83-4 ]
YieldReaction ConditionsOperation in experiment
74% Compound))) : (2-Benzyloxy-5-chlorophenyl)-boronic acid (WO 01/19814 A2) 2-Benzyloxy-5-chlorophenyl iodide (5g 0.0145 mol) in diethyl ether/tetrahydrofuran (100: 30) was cooled to-100C. n-Butyl lithium, 1.6M solution in hexanes (10mL, 0.016 mol) was added dropwise over 15min under nitrogen. The reaction mixture was then allowed to rise to-70C for 1 h. Triethylborate (9mL, 0.03 mol) was added dropwise under nitrogen. The cooling bath was then removed and the reaction mixture was stirred at room temperature overnight. The reaction mixture was then quenched with 2N hydrochloric acid (40mL) and stirred vigorously at room temperature for 1 h. The product was then extracted with ethyl acetate, dried over magnesium sulphate and evaporated down to an oil. Purification was carried out on a Biotage (90g cartridge) with ether/iso-hexane (50: 50) to give the required product (wt; 2.8g i. e. 74% yield).
74% 2- (Benzvloxv)-5-chloro-nhenvlboronic acid 2-(Benzyloxy)-5-chloro-iodobenzene (5g 0.0145 mol) in diethyl ether/tetrahydrofuran (100: 30) was cooled to-100C. n-Butyl lithium, 1.6M solution in hexanes (10mL, 0.016 mol) was added dropwise over 15min under nitrogen. The reaction mixture was then allowed to rise to-70C for 1 h. Triethylborate (9mL, 0.03 mol) was added dropwise under nitrogen. The cooling bath was then removed and the reaction mixture was stirred at room temperature overnight. The reaction mixture was then quenched with 2N hydrochloric acid (40mL) and stirred vigorously at room temperature for 1 h. The product was then extracted with ethyl acetate, dried over magnesium sulphate and evaporated down to an oil. Purification was carried out on silica gel with diethyl ether/iso-hexane (50: 50) to give the title compound (2.8g, 74% yield).
53% Butyllithium (11. 5 ml, 28.7 mmol, 2.5 M) was added, under nitrogen, over 10 minutes, to a solution of 2-BENZYLOXY-5-CHLORO-IODOBENZENE (9 g, 26.2 MMOL) in THF (40 ML) AT-100C. The reaction mixture was then warmed up AT-78C and stirred for 1 hour (AT-78C) before triisopropyl borate (18 ml, 78.4 MMOL) was added over 10 minutes. The reaction mixture was then warmed to room temperature before a solution of HCI (60 ml, 1 M) was added. The mixture was vigorously stirred for 1 1/2 hours. The organic phase was separated, washed sequentially with water and brine, dried (MGSO4) filtered and concentrated. The residue was triturated with a 30% solution of ether in iso-hexane and filtered to give the title compound (3.62g, 53%) as a white solid. 1H NMR (CDCI3) delta 5.12 (2H, s), 5.74 (2H, s), 6.91 (1H, d), 7.26 (1 H, s), 7,35-7. 41 (5H, m), 7.81 (1 H, s).
2-Benzvloxv-5-chlorophenvlboronic acid; A solution of 2M isopropylmagnesium chloride in diethyl ether (46. 5ml, 93 mmol) was added over 20 minutes to a solution of 2-benzyloxy-5-chloroiodobenzene (16.02g, 46.5 mmol) in dry THF (150m1) at-40C under nitrogen. After stirring for 1 hour at-40 C the mixture was cooled to-78 C and trimethyl borate (9.67g, 93 mmol) was added over 5 minutes. The resulting mixture was allowed to warm to room temperature and 2M hydrochloric acid (200mi) was added and stirred vigorously for 15 minutes. The organic phase was separated, dried (magnesium sulphate), evaporated to dryness and triturated with iso-hexane to give 11.9g of off-white solid. LC/MS: Rt 3.4, [2MH-] 637.3.

  • 9
  • [ 612832-83-4 ]
  • 3-[2-(2-benzyloxy-5-chloro-phenyl)-pyridin-3-yl]-benzoic acid [ No CAS ]
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