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[ CAS No. 627525-89-7 ] {[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+
Chemical Structure| 627525-89-7
Chemical Structure| 627525-89-7
Structure of 627525-89-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 627525-89-7 ]

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Product Details of [ 627525-89-7 ]

CAS No. :627525-89-7 MDL No. :MFCD18733446
Formula : C13H17BF2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JELHVFORSVSSJD-UHFFFAOYSA-N
M.W : 254.08 Pubchem ID :22240167
Synonyms :

Calculated chemistry of [ 627525-89-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.99
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0448 mg/ml ; 0.000176 mol/l
Class : Soluble
Log S (Ali) : -3.6
Solubility : 0.0635 mg/ml ; 0.00025 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00627 mg/ml ; 0.0000247 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 627525-89-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501 UN#:1760
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:
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