N1,N1,N4,N4-Tetramethylbenzene-1,4-diamine dihydrochloride

Introduction

CAS No. :	637-01-4	MDL No. :	MFCD00012482
Formula :	C10H18Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBHKTSXMTASXFJ-UHFFFAOYSA-N
M.W :	237.17	Pubchem ID :	71561
Synonyms :	TMPD (hydrochloride);N,N,N',N'-Tetramethyl-p-Phenylenediamine;NSC36730 dihydrochloride;Wurster’s Reagent;TMPD dihydrochloride	Chemical Name :	N1,N1,N4,N4-Tetramethylbenzene-1,4-diamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.79
TPSA :	6.48 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) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0169 mg/ml ; 0.0000711 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.06
Solubility :	0.0208 mg/ml ; 0.0000879 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.582 mg/ml ; 0.00245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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