6959-47-3 2-(Chloromethyl)pyridine hydrochloride

Introduction

CAS No. :	6959-47-3	MDL No. :	MFCD00012811
Formula :	C6H7Cl2N	Boiling Point :	-
Linear Structure Formula :	ClCH2C5H4NHCl	InChI Key :	JPMRGPPMXHGKRO-UHFFFAOYSA-N
M.W :	164.03	Pubchem ID :	23392
Synonyms :	Picolyl chloride hydrochloride;2-(Chloromethyl)pyridine hydrochloride	Chemical Name :	2-(Chloromethyl)pyridine hydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.85
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	-1.22
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.382 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.49 mg/ml ; 0.00907 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.162 mg/ml ; 0.000989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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