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[ CAS No. 157310-72-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 157310-72-0
Chemical Structure| 157310-72-0
Structure of 157310-72-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 157310-72-0 ]

CAS No. :157310-72-0 MDL No. :MFCD28015745
Formula : C8H15BF4N2 Boiling Point : -
Linear Structure Formula :- InChI Key :VLYRTGGVSZQHBT-UHFFFAOYSA-N
M.W : 226.02 Pubchem ID :18348286
Synonyms :

Calculated chemistry of [ 157310-72-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.05
TPSA : 8.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 4.01
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0545 mg/ml ; 0.000241 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0781 mg/ml ; 0.000345 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.53
Solubility : 6.66 mg/ml ; 0.0294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.73

Safety of [ 157310-72-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1760
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 157310-72-0 ]

* 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.

  • Downstream synthetic route of [ 157310-72-0 ]
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