4-(2-Chloroethyl)morpholine hydrochloride

Introduction

CAS No. :	3647-69-6	MDL No. :	MFCD00012797
Formula :	C6H13Cl2NO	Boiling Point :	No data available
Linear Structure Formula :	C4NOH8C2H4Cl·HCl	InChI Key :	NBJHDLKSWUDGJG-UHFFFAOYSA-N
M.W :	186.08	Pubchem ID :	77210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.5
TPSA :	12.47 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.0 mg/ml ; 0.0215 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	13.4 mg/ml ; 0.0722 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	6.28 mg/ml ; 0.0337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P272-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P362+P364-P405-P501	UN#:	2923
Hazard Statements:	H301-H312-H314-H317-H412	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine