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[ CAS No. 871332-92-2 ] {[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| 871332-92-2
Chemical Structure| 871332-92-2
Structure of 871332-92-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 871332-92-2 ]

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Product Details of [ 871332-92-2 ]

CAS No. :871332-92-2 MDL No. :MFCD07783884
Formula : C13H17BClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OWOXUFCZVBAXMX-UHFFFAOYSA-N
M.W : 281.54 Pubchem ID :44886945
Synonyms :

Calculated chemistry of [ 871332-92-2 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 76.19
TPSA : 69.56 Ų

Pharmacokinetics

GI absorption : High
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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.197 mg/ml ; 0.000699 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0634 mg/ml ; 0.000225 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.129 mg/ml ; 0.000459 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.08

Safety of [ 871332-92-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:
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