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[ CAS No. 40398-03-6 ] {[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+
3d Animation Molecule Structure of 40398-03-6
Chemical Structure| 40398-03-6
Chemical Structure| 40398-03-6
Structure of 40398-03-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40398-03-6 ]

CAS No. :40398-03-6 MDL No. :MFCD01863693
Formula : C8H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :VLYGFJNRCFKJOB-UHFFFAOYSA-N
M.W : 167.59 Pubchem ID :3618050
Synonyms :

Calculated chemistry of [ 40398-03-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.2
TPSA : 29.43 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) : -4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.57
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0573 mg/ml ; 0.000342 mol/l
Class : Soluble
Log S (Ali) : -3.87
Solubility : 0.0224 mg/ml ; 0.000134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0687 mg/ml ; 0.00041 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.65

Safety of [ 40398-03-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P342+P311 UN#:2206
Hazard Statements:H302-H312-H315-H319-H332-H334-H335 Packing Group:
GHS Pictogram:
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