2-Chloroethanamine hydrochloride

Introduction

CAS No. :	870-24-6	MDL No. :	MFCD00012887
Formula :	C2H7Cl2N	Boiling Point :	-
Linear Structure Formula :	ClCH2CH2NH2·HCl	InChI Key :	ONRREFWJTRBDRA-UHFFFAOYSA-N
M.W :	115.99	Pubchem ID :	9793737
Synonyms :		Chemical Name :	2-Chloroethanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.2
TPSA :	26.02 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	13.9 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	18.2 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	17.3 mg/ml ; 0.149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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