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[ CAS No. 1082042-27-0 ] {[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+
3d Animation Molecule Structure of 1082042-27-0
Chemical Structure| 1082042-27-0
Chemical Structure| 1082042-27-0
Structure of 1082042-27-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1082042-27-0 ]

CAS No. :1082042-27-0 MDL No. :MFCD11845554
Formula : C5H3FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OCOVUZVTOYAYHB-UHFFFAOYSA-N
M.W : 142.09 Pubchem ID :20253079
Synonyms :

Calculated chemistry of [ 1082042-27-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.02
TPSA : 58.71 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : -0.3
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.38 mg/ml ; 0.00972 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.731 mg/ml ; 0.00514 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.11 mg/ml ; 0.0219 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 1082042-27-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1082042-27-0 ]

* 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 [ 1082042-27-0 ]

[ 1082042-27-0 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
der Rk. mit OH- (Tab. 3,4,5);
der Rk. mit CH3O- (Tab. 3,4,5);
der Rk. mit C2H5O- (Tab. 3,4,5);
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