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[ CAS No. 869942-88-1 ] {[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+
3d Animation Molecule Structure of 869942-88-1
Chemical Structure| 869942-88-1
Chemical Structure| 869942-88-1
Structure of 869942-88-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 869942-88-1 ]

CAS No. :869942-88-1 MDL No. :MFCD03422535
Formula : C11H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KLDARETZOURFAY-UHFFFAOYSA-N
M.W :195.26 Pubchem ID :3159725
Synonyms :

Calculated chemistry of [ 869942-88-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.71
TPSA : 44.48 Ų

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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 3.68 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -1.62
Solubility : 4.72 mg/ml ; 0.0242 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0601 mg/ml ; 0.000308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 869942-88-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:
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