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[ CAS No. 49559-83-3 ] {[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| 49559-83-3
Chemical Structure| 49559-83-3
Structure of 49559-83-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 49559-83-3 ]

CAS No. :49559-83-3 MDL No. :MFCD19687065
Formula : C8H7NO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :QGTUVLRFJOUWBN-UHFFFAOYSA-N
M.W : 181.21 Pubchem ID :2772389
Synonyms :

Calculated chemistry of [ 49559-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.89
TPSA : 70.25 ?2

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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.535 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.287 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.128 mg/ml ; 0.000705 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 49559-83-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:1759
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:
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