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[ CAS No. 887267-47-2 ] 2-Bromo-5-(trifluoromethoxy)aniline

Cat. No.: A156376
Chemical Structure| 887267-47-2
Chemical Structure| 887267-47-2
Structure of 887267-47-2 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 1g $9.00 Inquiry Inquiry
98% 5g $12.00 Inquiry Inquiry
98% 10g $17.00 Inquiry Inquiry
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98% 100g $70.00 Inquiry Inquiry
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* Storage: Keep in dark place,Inert atmosphere,Room temperature

* Shipping: Normal

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Product Details of [ 887267-47-2 ]

CAS No. :887267-47-2 MDL No. :MFCD08458013
Formula : C7H5BrF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :MMRYEBVMIOYMIF-UHFFFAOYSA-N
M.W : 256.02 Pubchem ID :26985111
Synonyms :

Calculated chemistry of [ 887267-47-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.23
TPSA : 35.25 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 4.2
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0649 mg/ml ; 0.000253 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0775 mg/ml ; 0.000303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.077 mg/ml ; 0.000301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.73

Safety of [ 887267-47-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319 Packing Group:N/A
GHS Pictogram:
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