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[ CAS No. 194491-31-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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| 194491-31-1
Chemical Structure| 194491-31-1
Structure of 194491-31-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 194491-31-1 ]

CAS No. :194491-31-1 MDL No. :MFCD00150025
Formula : C10H14N2Na4O9 Boiling Point : -
Linear Structure Formula :- InChI Key :GXFFSKMBMYHTAE-UHFFFAOYSA-J
M.W : 398.19 Pubchem ID :16211056
Synonyms :

Calculated chemistry of [ 194491-31-1 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 11
Num. H-bond acceptors : 11.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.34
TPSA : 176.23 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -13.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : -50.86
Log Po/w (XLOGP3) : -6.35
Log Po/w (WLOGP) : -7.47
Log Po/w (MLOGP) : -2.55
Log Po/w (SILICOS-IT) : -2.44
Consensus Log Po/w : -13.94

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 2.42
Solubility : 104000.0 mg/ml ; 262.0 mol/l
Class : Highly soluble
Log S (Ali) : 3.34
Solubility : 866000.0 mg/ml ; 2170.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.53
Solubility : 13500.0 mg/ml ; 33.9 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.24

Safety of [ 194491-31-1 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P260-P264-P270-P271-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338+P310-P314-P501 UN#:N/A
Hazard Statements:H302+H332-H318-H373 Packing Group:N/A
GHS Pictogram:
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