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[ CAS No. 626603-31-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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 626603-31-4
Chemical Structure| 626603-31-4
Chemical Structure| 626603-31-4
Structure of 626603-31-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 626603-31-4 ]

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Product Details of [ 626603-31-4 ]

CAS No. :626603-31-4 MDL No. :MFCD10689718
Formula : C12H16BrN Boiling Point : -
Linear Structure Formula :- InChI Key :VEGUIFKLZDKBJV-UHFFFAOYSA-N
M.W : 254.17 Pubchem ID :43119067
Synonyms :

Calculated chemistry of [ 626603-31-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.62
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 3.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.69
Solubility : 0.0523 mg/ml ; 0.000206 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.0746 mg/ml ; 0.000293 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.68
Solubility : 0.00536 mg/ml ; 0.0000211 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.64

Safety of [ 626603-31-4 ]

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#:2735
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:
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