2-(Dimethylamino)acetyl chloride hydrochloride

Introduction

CAS No. :	60853-81-8	MDL No. :	MFCD02094025
Formula :	C4H9Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVAXDKDOPWPFML-UHFFFAOYSA-N
M.W :	158.03	Pubchem ID :	13994991
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.2
TPSA :	20.31 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.0 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.31 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	19.3 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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