Methyl 3-bromopropanoate

Introduction

CAS No. :	3395-91-3	MDL No. :	MFCD00000250
Formula :	C4H7BrO2	Boiling Point :	-
Linear Structure Formula :	Br(CH2)2CO2CH3	InChI Key :	KQEVIFKPZOGBMZ-UHFFFAOYSA-N
M.W :	167.00	Pubchem ID :	76934
Synonyms :		Chemical Name :	Methyl 3-bromopropanoate

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.5
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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	10.8 mg/ml ; 0.0649 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	19.0 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	4.09 mg/ml ; 0.0245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine