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2-Amino-3-bromo-5-(trifluoromethyl)benzonitrile

2-Amino-3-bromo-5-(trifluoromethyl)benzonitrile

CAS No. :133013-30-6MDL No. :MFCD26960519Formula :C8H4BrF3N2Boiling Point :-Linear Structure Formula :-InChI Key :OYUGWG

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CAS No. :133013-30-6 Brand :Qitai
Formula :C8H4BrF3N2 M.W :265.03

Introduction

CAS No. :133013-30-6 MDL No. :MFCD26960519
Formula : C8H4BrF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OYUGWGDNFYZWSZ-UHFFFAOYSA-N
M.W : 265.03 Pubchem ID :19779376
Synonyms :

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.26
TPSA : 49.81 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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 4.08
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0552 mg/ml ; 0.000208 mol/l
Class : Soluble
Log S (Ali) : -3.8
Solubility : 0.0416 mg/ml ; 0.000157 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0362 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram: