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[ CAS No. 1087792-01-5 ] {[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 1087792-01-5
Chemical Structure| 1087792-01-5
Chemical Structure| 1087792-01-5
Structure of 1087792-01-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1087792-01-5 ]

CAS No. :1087792-01-5 MDL No. :MFCD11099387
Formula : C12H14ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :MNQFKJOYCGFKKX-UHFFFAOYSA-N
M.W :223.70 Pubchem ID :39869424
Synonyms :

Calculated chemistry of [ 1087792-01-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.01
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.435 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.486 mg/ml ; 0.00217 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00502 mg/ml ; 0.0000224 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 1087792-01-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:1759
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:
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