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[ CAS No. 1064721-11-4 ] {[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+
3d Animation Molecule Structure of 1064721-11-4
Chemical Structure| 1064721-11-4
Chemical Structure| 1064721-11-4
Structure of 1064721-11-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1064721-11-4 ]

CAS No. :1064721-11-4 MDL No. :MFCD11226749
Formula : C6H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :DNJANJSHTMOQOV-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :21707869
Synonyms :

Calculated chemistry of [ 1064721-11-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.59
TPSA : 41.57 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.272 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.04 mg/ml ; 0.00523 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0797 mg/ml ; 0.000403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 1064721-11-4 ]

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