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4-((Trifluoromethyl)thio)benzene-1,2-diamine dihydrochloride

4-((Trifluoromethyl)thio)benzene-1,2-diamine dihydrochloride

CAS No. :1313012-28-0MDL No. :MFCD23099565Formula :C7H9Cl2F3N2SBoiling Point :-Linear Structure Formula :-InChI Key :YPV

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CAS No. :1313012-28-0 Brand :Qitai
Formula :C7H9Cl2F3N2S M.W :281.13

Introduction

CAS No. :1313012-28-0 MDL No. :MFCD23099565
Formula : C7H9Cl2F3N2S Boiling Point : -
Linear Structure Formula :- InChI Key :YPVPAPUNFXTHPC-UHFFFAOYSA-N
M.W : 281.13 Pubchem ID :67249072
Synonyms :

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.09
TPSA : 77.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.98
Log Po/w (WLOGP) : 5.34
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.25
Solubility : 0.0157 mg/ml ; 0.0000557 mol/l
Class : Moderately soluble
Log S (Ali) : -5.31
Solubility : 0.00139 mg/ml ; 0.00000495 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.583 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram: