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[ CAS No. 65550-79-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65550-79-0
Chemical Structure| 65550-79-0
Structure of 65550-79-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65550-79-0 ]

CAS No. :65550-79-0 MDL No. :MFCD09743884
Formula : C6H3BrClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KVUYLDGVNHUHCA-UHFFFAOYSA-N
M.W : 236.45 Pubchem ID :45789983
Synonyms :

Calculated chemistry of [ 65550-79-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.91
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.283 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.459 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.316 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 65550-79-0 ]

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 [ 65550-79-0 ]

* 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 [ 65550-79-0 ]

[ 65550-79-0 ] Synthesis Path-Downstream   1~9

  • 2
  • [ 580-17-6 ]
  • [ 65550-79-0 ]
  • [ 1257883-74-1 ]
  • 3
  • [ 288-36-8 ]
  • [ 65550-79-0 ]
  • 5-chloro-2-[1,2,3]triazol-2-ylnicotinic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper(l) iodide; caesium carbonate; In 1,4-dioxane; water; at 100℃; for 12h; A mixture of A-7.1 (9.50 g, 40.2 mmol), A-6.8 (3.33 g, 48.21 mmol), Cul (0.58 g, 4.02 mmol) andCsCO3 (14.26 g, 44.20 mmol) in Dioxane (200 mL) and water (10 mL) is heated to 10000 for 12h. The mixture is acidified with HCI (0.5 M aq. solution) to pH=2. The mixture is extracted with EA, the organic phase is washed with brine, dried and concentrated to give the crude product 5.0 g of A-7. ESI-MS: 225 [M+H] TLC (Rf): 0.1(silica gel; DCM/MeOH 10/1)
  • 4
  • [ 100-39-0 ]
  • [ 65550-79-0 ]
  • benzyl 2-bromo-5-chloronicotinate [ No CAS ]
  • 5
  • [ 100-39-0 ]
  • [ 65550-79-0 ]
  • benzyl 5-chloro-2-(2-methoxyethyl)nicotinate [ No CAS ]
  • 6
  • [ 931-53-3 ]
  • [ 65550-79-0 ]
  • [ 86-81-7 ]
  • [ 2450-71-7 ]
  • 2-bromo-5-chloro-N-(2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl)-N-(prop-2-yn-1-yl)nicotinamide [ No CAS ]
  • 7
  • [ 65550-79-0 ]
  • C26H29BrClN3O5 [ No CAS ]
  • 8
  • [ 65550-79-0 ]
  • 2-(2-bromo-5-chloronicotinoyl)-N-cyclohexyl-5,6,7-trimethoxy-4-methyl-1,2-dihydroisoquinoline-1-carboxamide [ No CAS ]
  • 9
  • [ 65550-79-0 ]
  • 3-chloro-N-cyclohexyl-9,10,11-trimethoxy-12-methyl-5-oxo-5,7-dihydropyrido[2′,3′:3,4]pyrrolo[1,2-b]isoquinoline-7-carboxamide [ No CAS ]
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