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[ CAS No. 19614-12-1 ] {[proInfo.proName]}

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Chemical Structure| 19614-12-1
Chemical Structure| 19614-12-1
Structure of 19614-12-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19614-12-1 ]

CAS No. :19614-12-1 MDL No. :MFCD00078664
Formula : C8H8Br2O Boiling Point : -
Linear Structure Formula :- InChI Key :MURVUTUZSUEIGI-UHFFFAOYSA-N
M.W : 279.96 Pubchem ID :3525951
Synonyms :

Calculated chemistry of [ 19614-12-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.47
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0418 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.278 mg/ml ; 0.000992 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.63
Solubility : 0.00655 mg/ml ; 0.0000234 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.68

Safety of [ 19614-12-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 19614-12-1 ]

* 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 [ 19614-12-1 ]

[ 19614-12-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 39989-39-4 ]
  • [ 19614-12-1 ]
  • 2-(2-bromo-5-methoxybenzyl)-7-methoxyisoquinolinium bromide [ No CAS ]
  • 2
  • [ 19614-12-1 ]
  • [ 887581-09-1 ]
  • 3
  • [ 19614-12-1 ]
  • [ 137215-27-1 ]
  • [ 1362586-19-3 ]
YieldReaction ConditionsOperation in experiment
84% With potassium carbonate; In acetone; at 20℃; General procedure: A mixture of 44 (300 mg, 1.56 mmol), K2CO3 (372 mg, 2.34 mmol), and halogenated compound (1 equiv) in acetone (10 mL) was stirred for 0.5-3.5 h at rt. After filtering the mixture and removing the solvent in vacuo, the residue was purified by column chromatography (eluent: hexane/EtOAc 85:15) to obtain the target compounds (11-23) as white solids.
  • 4
  • [ 40263-57-8 ]
  • [ 19614-12-1 ]
  • 3-[(2-bromo-5-methoxybenzyl)oxy]-2-iodopyridine [ No CAS ]
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