Bis(2-Chloroethyl)amine hydrochloride

Introduction

CAS No. :	821-48-7	MDL No. :	MFCD00012515
Formula :	C4H10Cl3N	Boiling Point :	-
Linear Structure Formula :	(ClCH2CH2)2NH·HCl	InChI Key :	YMDZDFSUDFLGMX-UHFFFAOYSA-N
M.W :	178.49	Pubchem ID :	522769
Synonyms :	Bis(2-chloroethyl)amine hydrochloride	Chemical Name :	Bis(2-Chloroethyl)amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.7
TPSA :	12.03 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.8 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.99 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.312 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P390-P405-P406-P501	UN#:	3261
Hazard Statements:	H290-H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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