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[ CAS No. 1186048-29-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1186048-29-2
Chemical Structure| 1186048-29-2
Structure of 1186048-29-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1186048-29-2 ]

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Product Details of [ 1186048-29-2 ]

CAS No. :1186048-29-2 MDL No. :N/A
Formula : C17H15BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DZOVXWQFLLBJPL-UHFFFAOYSA-N
M.W : 363.20 Pubchem ID :141716730
Synonyms :

Calculated chemistry of [ 1186048-29-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 87.27
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.38
Log Po/w (XLOGP3) : 3.81
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 4.42
Consensus Log Po/w : 3.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.5
Solubility : 0.0115 mg/ml ; 0.0000316 mol/l
Class : Moderately soluble
Log S (Ali) : -4.61
Solubility : 0.00893 mg/ml ; 0.0000246 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.28
Solubility : 0.000193 mg/ml ; 0.000000531 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.69

Safety of [ 1186048-29-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1186048-29-2 ]

* 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 [ 1186048-29-2 ]

[ 1186048-29-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1186048-28-1 ]
  • [ 1186048-29-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfuric acid / Reflux 2: N-Bromosuccinimide; 1,1'-azobis(1-cyanocyclohexanenitrile) / benzene / Reflux
Multi-step reaction with 2 steps 1: sulfuric acid / 12 h / Reflux 2: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / benzene / 12 h / 80 °C
  • 2
  • [ 1186048-29-2 ]
  • [ 31410-01-2 ]
  • C23H23N2O4(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% In acetonitrile at 80℃; for 2h;
  • 3
  • [ 13423-60-4 ]
  • [ 1186048-29-2 ]
  • bpdc-PT [ No CAS ]
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