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[ CAS No. 51054-99-0 ] {[proInfo.proName]}

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Chemical Structure| 51054-99-0
Chemical Structure| 51054-99-0
Structure of 51054-99-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51054-99-0 ]

CAS No. :51054-99-0 MDL No. :MFCD17011773
Formula : C9H10BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HYSNMDQIDZNCAC-UHFFFAOYSA-N
M.W : 244.09 Pubchem ID :15326674
Synonyms :

Calculated chemistry of [ 51054-99-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.61
TPSA : 39.19 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.769 mg/ml ; 0.00315 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.78 mg/ml ; 0.00727 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0415 mg/ml ; 0.00017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 51054-99-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H226-H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51054-99-0 ]

* 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 [ 51054-99-0 ]

[ 51054-99-0 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 75-15-0 ]
  • [ 51054-99-0 ]
  • [ 74-88-4 ]
  • 3-ethoxycarbonyl-2-methylthiothieno[2,3-c]pyridine [ No CAS ]
  • 2
  • [ 51054-99-0 ]
  • [ 103-72-0 ]
  • 2-Phenylamino-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester [ No CAS ]
  • 4
  • [ 51054-99-0 ]
  • [ 74-88-4 ]
  • [ 1069115-10-1 ]
  • 6
  • [ 878194-91-3 ]
  • [ 51054-99-0 ]
  • [ 1319030-68-6 ]
YieldReaction ConditionsOperation in experiment
50% With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 150℃; for 1.5h;Microwave irradiation; General procedure: To a solution of aryl halide 4a (48 mg, 0.35 mmol) in 2 mL dimethylformamide were added boronic ester 5 (106 mg, 0.385 mmol), Pd(PPh3)4 (20 mg, 5 mol %), and K3PO4 (242 mg, 1.11 mmol). The mixture was irradiated at 150 C for 90 min using a microwave reactor. The reaction mixture was then diluted with EtOAc, filtrated on a small pad of Celite, and concentrated under vacuum. The crude mixture was then purified by column chromatography (DCM/CyHex 7/3) to afford 63 mg of the corresponding phenanthrene 7a (72% yield).
  • 7
  • [ 51054-99-0 ]
  • 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile [ No CAS ]
  • [ 1319030-66-4 ]
YieldReaction ConditionsOperation in experiment
83% With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 150℃; for 1.5h;Microwave irradiation; General procedure: To a solution of aryl halide 4a (48 mg, 0.35 mmol) in 2 mL dimethylformamide were added boronic ester 5 (106 mg, 0.385 mmol), Pd(PPh3)4 (20 mg, 5 mol %), and K3PO4 (242 mg, 1.11 mmol). The mixture was irradiated at 150 C for 90 min using a microwave reactor. The reaction mixture was then diluted with EtOAc, filtrated on a small pad of Celite, and concentrated under vacuum. The crude mixture was then purified by column chromatography (DCM/CyHex 7/3) to afford 63 mg of the corresponding phenanthrene 7a (72% yield).
  • 8
  • [ 61-54-1 ]
  • [ 51054-99-0 ]
  • [ 667911-73-1 ]
  • 9
  • [ 51054-99-0 ]
  • [ 1357481-29-8 ]
  • 10
  • [ 51054-99-0 ]
  • [ 1357481-28-7 ]
  • 11
  • [ 51054-99-0 ]
  • [ 1357481-31-2 ]
  • 12
  • [ 51054-99-0 ]
  • [ 1357481-32-3 ]
  • 14
  • [ 51054-99-0 ]
  • 13-oxo-13H-indolo[2,3-a]pyrido[3,4-f]indolizine [ No CAS ]
  • 15
  • [ 51054-99-0 ]
  • 2,3-dimethoxy-5,6,13,13a-tetrahydro-8H-isoquino[2,1-b][2,7]-naphthyridin-8-one [ No CAS ]
  • 16
  • [ 51054-99-0 ]
  • 2,3-dimethoxy-5,6,13,13a-tetrahydro-8H-isoquino[2,1-b][2,7]-naphthyridin-8-one [ No CAS ]
  • 17
  • [ 51054-99-0 ]
  • [ 120-20-7 ]
  • [ 1357481-27-6 ]
  • 18
  • [ 51054-99-0 ]
  • [ 29978-38-9 ]
  • ethyl 6-(m-tolyl)isoquinoline-5-carboxylate [ No CAS ]
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