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[ CAS No. 16567-18-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16567-18-3
Chemical Structure| 16567-18-3
Structure of 16567-18-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16567-18-3 ]

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Product Details of [ 16567-18-3 ]

CAS No. :16567-18-3 MDL No. :MFCD00191859
Formula : C9H6BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :PIWNKSHCLTZKSZ-UHFFFAOYSA-N
M.W : 208.05 Pubchem ID :140109
Synonyms :

Calculated chemistry of [ 16567-18-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.44
TPSA : 12.89 ?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) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0335 mg/ml ; 0.000161 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.165 mg/ml ; 0.000792 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00574 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 16567-18-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16567-18-3 ]

* 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 [ 16567-18-3 ]

[ 16567-18-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 16567-18-3 ]
  • [ 103987-81-1 ]
  • [ 844678-85-9 ]
  • 2
  • [ 16567-18-3 ]
  • [ 917251-85-5 ]
YieldReaction ConditionsOperation in experiment
With N-iodo-succinimide; In acetic acid; at 70℃; for 18.0h; To a solution of 8-bromoquinoline (commercially available, 1.0 g) in glacial acetic acid (6 mL) was added portionwise, N-iodosuccinimide (1.08 g). The resulting mixture was stirred at 70 C. for 18 hours. The reaction was cooled to room temperature and concentrated on a rotary evaporator. The residue was taken up in CH2Cl2 and washed with saturated aqueous NaHCO3 and brine. The organic layer was dried over anhydrous Na2SO4, filtered and concentrated on a rotary evaporator. The crude product was purified by flash chromatography on silica using hexane/ethyl acetate to give 0.74 g of the desired product as a white solid; MS (ES) m/z (relative intensity): 334 (M+H)+ (100).
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