Methyl 3-bromopropiolate

Introduction

CAS No. :	23680-40-2	MDL No. :	MFCD22989330
Formula :	C4H3BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PITMUHRRCBFULF-UHFFFAOYSA-N
M.W :	162.97	Pubchem ID :	294619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.66
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.52 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	2.61 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	21.4 mg/ml ; 0.131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P310-P370+P378-P403+P235-P501	UN#:	2924
Hazard Statements:	H225-H302-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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