Dimethyl 2-chloromalonate

Introduction

CAS No. :	28868-76-0	MDL No. :	MFCD00042837
Formula :	C5H7ClO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNBQBURECUEBKZ-UHFFFAOYSA-N
M.W :	166.56	Pubchem ID :	120070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.52
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	11.8 mg/ml ; 0.0707 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.71 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	34.0 mg/ml ; 0.204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P271-P273-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P391-P403+P233-P405-P501	UN#:	3265
Hazard Statements:	H314-H335-H400	Packing Group:	Ⅱ
GHS Pictogram:

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