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[ CAS No. 1044768-45-7 ] {[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 1044768-45-7
Chemical Structure| 1044768-45-7
Chemical Structure| 1044768-45-7
Structure of 1044768-45-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1044768-45-7 ]

CAS No. :1044768-45-7 MDL No. :MFCD11047032
Formula : C8H5ClFN3 Boiling Point : -
Linear Structure Formula :- InChI Key :SXLNWUHSIPYGHJ-UHFFFAOYSA-N
M.W :197.60 Pubchem ID :24903868
Synonyms :

Calculated chemistry of [ 1044768-45-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.27
TPSA : 38.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.17 mg/ml ; 0.000862 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.378 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0113 mg/ml ; 0.0000571 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 1044768-45-7 ]

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:
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