O-Benzylhydroxylamine hydrochloride

Introduction

CAS No. :	2687-43-6	MDL No. :	MFCD00012952
Formula :	C7H10ClNO	Boiling Point :	-
Linear Structure Formula :	NH2(OCH2C6H5)H·Cl	InChI Key :	HYDZPXNVHXJHBG-UHFFFAOYSA-N
M.W :	159.61	Pubchem ID :	102312
Synonyms :	O-Benzylhydroxylamine (hydrochloride);Phenylmethoxyamine;O-(Phenylmethyl)hydroxylamine;Benzyloxyamine;O-Benzylhydroxylamine hydrochloride	Chemical Name :	O-Benzylhydroxylamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.05
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	-1.96
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.661 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.737 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.16 mg/ml ; 0.00728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P271-P280-P261-P264-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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