2-(Benzyloxy)acetyl chloride

Introduction

CAS No. :	19810-31-2	MDL No. :	MFCD00010768
Formula :	C9H9ClO2	Boiling Point :	-
Linear Structure Formula :	C6H5CH2OCH2C(O)Cl	InChI Key :	QISAUDWTBBNJIR-UHFFFAOYSA-N
M.W :	184.62	Pubchem ID :	177085
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.1
TPSA :	26.3 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.662 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.855 mg/ml ; 0.00463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0568 mg/ml ; 0.000308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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