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[ CAS No. 700-16-3 ] {[proInfo.proName]}

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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| 700-16-3
Chemical Structure| 700-16-3
Structure of 700-16-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 700-16-3 ]

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Product Details of [ 700-16-3 ]

CAS No. :700-16-3 MDL No. :MFCD00006225
Formula : C5F5N Boiling Point : -
Linear Structure Formula :- InChI Key :XTGOWLIKIQLYRG-UHFFFAOYSA-N
M.W : 169.05 Pubchem ID :69690
Synonyms :

Calculated chemistry of [ 700-16-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.03
TPSA : 12.89 ?2

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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 2.65
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 2.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.461 mg/ml ; 0.00273 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.04 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.065 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 700-16-3 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2924
Hazard Statements:H225-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 700-16-3 ]

* 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 [ 700-16-3 ]
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