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Carbonyl Cyanide 4-(Trifluoromethoxy)phenylhydrazone

Carbonyl Cyanide 4-(Trifluoromethoxy)phenylhydrazone

CAS No. :370-86-5MDL No. :MFCD00009699Formula :C10H5F3N4OBoiling Point :-Linear Structure Formula :-InChI Key :BMZRVOVNU

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CAS No. :370-86-5 Brand :Qitai
Formula :C10H5F3N4O M.W :254.17

Introduction

CAS No. :370-86-5 MDL No. :MFCD00009699
Formula : C10H5F3N4O Boiling Point : -
Linear Structure Formula :- InChI Key :BMZRVOVNUMQTIN-UHFFFAOYSA-N
M.W : 254.17 Pubchem ID :3330
Synonyms :
Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone;Trifluoromethoxy carbonylcyanide phenylhydrazone;para-Trifluoromethoxyphenylhydrazone, Carbonyl Cyanide.;p-Trifluoromethoxyphenylhydrazone, Carbonyl Cyanide;Carbonyl Cyanide para Trifluoromethoxyphenylhydrazone;Carbonyl cyanide-p-trifluoromethoxyphenylhydrazone
Chemical Name :Carbonyl Cyanide 4-(Trifluoromethoxy)phenylhydrazone

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.23
TPSA : 81.2 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0488 mg/ml ; 0.000192 mol/l
Class : Soluble
Log S (Ali) : -5.08
Solubility : 0.00214 mg/ml ; 0.00000841 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.115 mg/ml ; 0.000451 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22
Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P273-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319-H413 Packing Group:Ⅲ
GHS Pictogram:

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