Ethyl 2-(bromomethyl)acrylate

Introduction

CAS No. :	17435-72-2	MDL No. :	MFCD00031518
Formula :	C6H9BrO2	Boiling Point :	-
Linear Structure Formula :	CH2C(CO2C2H5)CH2Br	InChI Key :	MTCMFVTVXAOHNQ-UHFFFAOYSA-N
M.W :	193.04	Pubchem ID :	310620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.64
TPSA :	26.3 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) :	2.25
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.02 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	3.02 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.65 mg/ml ; 0.00855 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P501	UN#:	3265
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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