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[ CAS No. 76360-43-5 ] {[proInfo.proName]}

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Chemical Structure| 76360-43-5
Chemical Structure| 76360-43-5
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Product Details of [ 76360-43-5 ]

CAS No. :76360-43-5 MDL No. :MFCD16657906
Formula : C6H5BrO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ADKGOXMEPLSPNN-UHFFFAOYSA-N
M.W : 221.07 Pubchem ID :53302196
Synonyms :

Calculated chemistry of [ 76360-43-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.3
TPSA : 54.54 ?2

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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.48
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.216 mg/ml ; 0.000975 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.119 mg/ml ; 0.000537 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.553 mg/ml ; 0.0025 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 76360-43-5 ]

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 [ 76360-43-5 ]

* 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 [ 76360-43-5 ]

[ 76360-43-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 76360-43-5 ]
  • [ 380430-55-7 ]
  • [ 1009827-21-7 ]
YieldReaction ConditionsOperation in experiment
50% With sodium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 120℃; for 0.166667h;Microwave; In a microwave vessel, methyl 2-bromo-3-thiophene carboxylate (1.0 eq, 260 mg, 1.18 mmol), <strong>[380430-55-7]2-amino-4-(methoxycarbonyl)phenylboronic acid hydrochloride</strong> (1.1 eq, 300 mg, 1.30 mmol), sodium acetate (3.0 eq, 292 mg, 3.56 mmol) and PdCl2(dppf) (0.05 eq, 31 mg, 0.059 mmol) were mixed together in anhydrous DMF (2 ml). The mixture was heated in a microwave oven at 1200C for 10 mn. Water was added and the solid filtered and dried. The material was suspended in CH2Cl2 , filtered and dried to afford methyl 4-oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carboxylate as a yellow solid (152 mg, 50percent yield). LCMS (ES): 95percent pure, m/z 260 [M+l]+ ; <n="104"/>1H NMR (CDCl3, 400 MHz) delta 3. 99 (s, 3H), 7.54 (d, / = 5.2, IH), 7.79 (d, / = 4.8, IH), 7.86 (d, J = 8.4, IH), 7.91 (dd, J = 8.4, / = 1.6, IH), 8.03 (d, J = 1.2, IH) ppm.
50% With sodium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 120℃; for 0.166667h;Microwave irradiation; Process 11 In a microwave vessel, methyl 2-bromo-3-thiophene carboxylate (1.0 eq, 260 mg, 1.18 mmol), <strong>[380430-55-7]2-amino-4-(methoxycarbonyl)phenylboronic acid hydrochloride</strong> (1.1 eq, 300 mg, 1.30 mmol), sodium acetate (3.0 eq, 292 mg, 3.56 mmol) and PdCl2(dppf) (0.05 eq, 31 mg, 0.059 mmol) were mixed together in anhydrous DMF (2 ml). The mixture was heated in a microwave oven at 120° C. for 10 nm. Water was added and the solid filtered and dried. The material was suspended in CH2Cl2, filtered and dried to afford methyl 4-oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carboxylate as a yellow solid (152 mg, 50percent yield). LCMS (ES): 95percent pure, m/z 260 [M+1]+; 1H NMR (CDCl3, 400 MHz) delta 3.99 (s, 3H), 7.54 (d, J=5.2, 1H), 7.79 (d, J=4.8, 1H), 7.86 (d, J=8.4, 1H), 7.91 (dd, J=8.4, J=1.6, 1H), 8.03 (d, J=1.2, 1H) ppm.
50% With sodium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 120℃; for 0.166667h;Microwave irradiation; In a microwave vessel, methyl 2-bromo-3-thiophene carboxylate (1.0 eq, 260 mg, 1.18 mmol), <strong>[380430-55-7]2-amino-4-(methoxycarbonyl)phenylboronic acid hydrochloride</strong> (1.1 eq, 300 mg, 1.30 mmol), sodium acetate (3.0 eq, 292 mg, 3.56 mmol) and PdCl2(dppf) (0.05 eq, 31 mg, 0.059 mmol) were mixed together in anhydrous DMF (2 ml). The mixture was heated in a microwave oven at 120° C. for 10 nm. Water was added and the solid filtered and dried. The material was suspended in CH2Cl2, filtered and dried to afford methyl 4-oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carboxylate as a yellow solid (152 mg, 50percent yield). LCMS (ES): 95percent pure, m/z 260 [M+1]+; 1H NMR (CDCl3, 400 MHz) delta 3.99 (s, 3H), 7.54 (d, J=5.2, 1H), 7.79 (d, J=4.8, 1H), 7.86 (d, J=8.4, 1H), 7.91 (dd, J=8.4, J=1.6, 1H), 8.03 (d, J=1.2, 1H) ppm.
  • 2
  • [ 76360-43-5 ]
  • [ 850568-47-7 ]
  • [ 1009827-27-3 ]
YieldReaction ConditionsOperation in experiment
48% With sodium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 120.0℃; for 0.166667h;Microwave irradiation; In a microwave vessel, methyl 2-bromo-3-thiophene carboxylate (1.0 eq, 250 mg, 1.13 mmol), 2-amino-3-cyanophenyl boronic acid HCl (1.1 eq, 250 mg, 1.24 mmol), sodium acetate (3.0 eq, 278 mg, 3.39 mmol) and PdCl2(dppf) (0.007 eq, 4.3 mg, 0.0082 mmol) were mixed together in anhydrous DMF (2.5 ml). The mixture was heated in a microwave oven at 120 C. for 10 nm. Water was added and the material extracted with CH2Cl2. The organic extracts were washed with brine, dried over Na2SO4 and the solvents removed in vacuo. The resulting solid was sonicated in AcOEt, filtered and dried to afford 4-oxo-4,5-dihydrothieno[3,2-c]quinoline-7-carbonitrile as a beige solid (121 mg, 48% yield). LCMS (ES): 95% pure, m/z 227 [M+1]+.
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