4-(Chloromethyl)pyridine hydrochloride

Introduction

CAS No. :	1822-51-1	MDL No. :	MFCD00012826
Formula :	C6H7Cl2N	Boiling Point :	-
Linear Structure Formula :	C5H4NCH2Cl·HCl	InChI Key :	ZDHKVKPZQKYREU-UHFFFAOYSA-N
M.W :	164.03	Pubchem ID :	74570
Synonyms :

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 :	40.96
TPSA :	12.89 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

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 :	1.18

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301-H314-H315-H317-H335	Packing Group:	Ⅲ
GHS Pictogram:

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