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[ CAS No. 874285-19-5 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 874285-19-5
Chemical Structure| 874285-19-5
Chemical Structure| 874285-19-5
Structure of 874285-19-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 874285-19-5 ]

CAS No. :874285-19-5 MDL No. :MFCD09038462
Formula : C7H5BrClF Boiling Point : -
Linear Structure Formula :- InChI Key :AQQPRCFCKCXWGZ-UHFFFAOYSA-N
M.W : 223.47 Pubchem ID :44782644
Synonyms :

Calculated chemistry of [ 874285-19-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.25
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0529 mg/ml ; 0.000237 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.293 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.0062 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 874285-19-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3261
Hazard Statements:H302+H312+H332-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 874285-19-5 ]

* 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 [ 874285-19-5 ]
  • Downstream synthetic route of [ 874285-19-5 ]

[ 874285-19-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 96516-32-4 ]
  • [ 874285-19-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 15, p. 4869 - 4882
[2] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 12, p. 1207 - 1212
  • 2
  • [ 102940-86-3 ]
  • [ 874285-19-5 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2016, vol. 7, # 12, p. 1207 - 1212
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