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[ CAS No. 14542-13-3 ] {[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+
Chemical Structure| 14542-13-3
Chemical Structure| 14542-13-3
Structure of 14542-13-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14542-13-3 ]

CAS No. :14542-13-3 MDL No. :MFCD01631143
Formula : C4H5NOS Boiling Point : -
Linear Structure Formula :- InChI Key :MJJRDTKNLLMJDJ-UHFFFAOYSA-N
M.W : 115.15 Pubchem ID :575451
Synonyms :

Calculated chemistry of [ 14542-13-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.61
TPSA : 50.36 ?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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 1.78 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (Ali) : -1.92
Solubility : 1.4 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.37
Solubility : 4.96 mg/ml ; 0.0431 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 14542-13-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:
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