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[ CAS No. 65340-73-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 65340-73-0
Chemical Structure| 65340-73-0
Chemical Structure| 65340-73-0
Structure of 65340-73-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65340-73-0 ]

CAS No. :65340-73-0 MDL No. :MFCD03407953
Formula : C9H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :FNXZGQRYAJYZLP-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :2756374
Synonyms :

Calculated chemistry of [ 65340-73-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.85
TPSA : 38.91 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.111 mg/ml ; 0.0005 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.374 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.014 mg/ml ; 0.000063 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 65340-73-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 65340-73-0 ]

* 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.

  • Upstream synthesis route of [ 65340-73-0 ]
  • Downstream synthetic route of [ 65340-73-0 ]

[ 65340-73-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 65340-70-7 ]
  • [ 65340-73-0 ]
YieldReaction ConditionsOperation in experiment
43% at 180℃; for 5 h; A reaction flask with a stir bar was charged with 6-bromo-4-chloroquinoline 17 (500mg, 2.1mmol), acetamide (2.438g, 41.3mmol), and K2CO3 (1.449g, 10.5mmol). The mixture was heated to 180 °C for 5 h and was allowed to cool to ambient temperature followed by adding water (50ml). The solution was extracted with ethyl acetate (20ml × 3), dried over Na2SO4, filtered, and concentrated. The residue was purified by silica gel chromatography (DCM:MeOH=20:1) to provide 6-bromoquinolin-4-amine 18 (198mg, yield = 43percent).1H NMR (400 MHz, DMSO-d6) δ 8.46 (d, J = 2.2 Hz, 1H), 8.25 (d, J = 7.2 Hz, 1H), 7.95 (dd, J = 8.9, 2.3 Hz, 1H), 7.69 (d, J = 8.9 Hz, 1H), 7.12 (d, J = 7.2 Hz, 1H), 5.64 (s, 2H). LC-MS (ESI) m/z = 223.1, 225.1 (M+H, M+2+H).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 9, p. 1919 - 1922
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