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[ CAS No. 503070-57-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 503070-57-3
Chemical Structure| 503070-57-3
Chemical Structure| 503070-57-3
Structure of 503070-57-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 503070-57-3 ]

CAS No. :503070-57-3 MDL No. :MFCD21337362
Formula : C15H21BrCl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AKLUHFHHUBIDQA-UHFFFAOYSA-N
M.W : 384.14 Pubchem ID :66844903
Synonyms :

Calculated chemistry of [ 503070-57-3 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 11
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.92
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.44
Log Po/w (XLOGP3) : 4.87
Log Po/w (WLOGP) : 5.33
Log Po/w (MLOGP) : 4.31
Log Po/w (SILICOS-IT) : 6.2
Consensus Log Po/w : 5.03

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.79
Solubility : 0.00629 mg/ml ; 0.0000164 mol/l
Class : Moderately soluble
Log S (Ali) : -4.99
Solubility : 0.00391 mg/ml ; 0.0000102 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.54
Solubility : 0.0000111 mg/ml ; 0.0000000288 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.01

Safety of [ 503070-57-3 ]

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 [ 503070-57-3 ]

* 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 [ 503070-57-3 ]

[ 503070-57-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 503070-57-3 ]
  • [ 503070-58-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: ammonia / methanol / 1 h / 105 - 110 °C / Autoclave 2: 13 h / 75 °C 3: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 - 30 °C 4: hydrogenchloride / water; ethanol / 1.5 h / 20 - 30 °C 5: ethanol / 1.75 h / 50 °C / Cooling with ice
Multi-step reaction with 6 steps 1.1: ammonia / methanol / 1 h / 105 - 110 °C / Autoclave 2.1: toluene / 65 °C 3.1: ammonium hydroxide / water; toluene / 0.17 h / 30 °C 3.2: 15 h / 75 - 80 °C 3.3: 5 - 40 °C 4.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 3 h / 50 °C 4.2: 40 °C 5.1: hydrogenchloride / water; ethanol / 15 h / 5 °C 5.2: 20 - 40 °C 6.1: ammonium hydroxide / water; ethanol; dichloromethane / 0 - 5 °C 6.2: 20 - 40 °C
Multi-step reaction with 6 steps 1.1: ammonia / methanol / 1 h / 105 - 110 °C / Autoclave 2.1: 13 h / 75 °C 3.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 - 30 °C 4.1: hydrogenchloride / water; ethanol / 1.5 h / 20 - 30 °C 5.1: ethanol; ethyl acetate / 13 h / 30 °C / Cooling 6.1: ammonium hydroxide / water; ethanol; dichloromethane / 0 - 5 °C 6.2: 20 - 40 °C
Multi-step reaction with 6 steps 1.1: ammonia / methanol / 1 h / 105 - 110 °C / Autoclave 2.1: 13 h / 75 °C 3.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 - 30 °C 4.1: ethanol; ethyl acetate / -25 - 0 °C 5.1: hydrogenchloride / water; ethanol / 15 h / 5 °C 5.2: 20 - 40 °C 6.1: ammonium hydroxide / water; ethanol; dichloromethane / 0 - 5 °C 6.2: 20 - 40 °C
Multi-step reaction with 4 steps 1.1: potassium <i>tert</i>-butylate / N,N-dimethyl-formamide / 1 h / 5 - 20 °C 1.2: 24 h / 20 °C 2.1: potassium trimethylsilonate / tetrahydrofuran / 3 h / 20 °C / Reflux 3.1: sulfuric acid / tetrahydrofuran / 4 h / 5 - 20 °C 4.1: ethanol / 8 h / 70 °C
Multi-step reaction with 4 steps 1.1: potassium <i>tert</i>-butylate / N,N-dimethyl-formamide / 1 h / 20 °C / Inert atmosphere 1.2: 3 h / 20 °C 2.1: potassium trimethylsilonate / tetrahydrofuran / 1 h / 20 - 65 °C / Inert atmosphere 3.1: hydrogenchloride; water / acetone / 1 h / 0 - 5 °C / Inert atmosphere 4.1: acetone / 20 - 55 °C

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