N,N-Dimethyl-p-phenylenediamine dihydrochloride

Introduction

CAS No. :	536-46-9	MDL No. :	MFCD00012990
Formula :	C8H14Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAEDWDXMFDKWFU-UHFFFAOYSA-N
M.W :	209.12	Pubchem ID :	2724166
Synonyms :	DMPD dihydrochloride;p-Aminodimethylaniline dihydrochloride	Chemical Name :	N,N-Dimethyl-p-phenylenediamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.02
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.224 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.236 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.32 mg/ml ; 0.00762 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P280-P301+P310-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H300-H311+H331-H319	Packing Group:	Ⅱ
GHS Pictogram:

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