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[ CAS No. 180854-85-7 ] {[proInfo.proName]}

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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| 180854-85-7
Chemical Structure| 180854-85-7
Structure of 180854-85-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 180854-85-7 ]

CAS No. :180854-85-7 MDL No. :MFCD00799975
Formula : C15H10Cl2N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YBAJRIMWOFPRTG-UHFFFAOYSA-N
M.W : 353.16 Pubchem ID :12782825
Synonyms :

Calculated chemistry of [ 180854-85-7 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 89.26
TPSA : 91.99 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 4.07
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 2.05
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00921 mg/ml ; 0.0000261 mol/l
Class : Moderately soluble
Log S (Ali) : -5.71
Solubility : 0.000694 mg/ml ; 0.00000197 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.84
Solubility : 0.000512 mg/ml ; 0.00000145 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.55

Safety of [ 180854-85-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:
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