O-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine hydrochloride for GC derivatization

Introduction

CAS No. :	57981-02-9	MDL No. :	MFCD00012953
Formula :	C7H5ClF5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVMVKNXIMUCYJA-UHFFFAOYSA-N
M.W :	249.57	Pubchem ID :	122307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.96
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.319 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.786 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0646 mg/ml ; 0.000259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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