3-(Chloromethyl)pyrazole Hydrochloride

Introduction

CAS No. :	69658-97-5	MDL No. :	MFCD08234808
Formula :	C4H6Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPKKDQOUBFUVGT-UHFFFAOYSA-N
M.W :	153.01	Pubchem ID :	22990480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.31
TPSA :	28.68 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.24 mg/ml ; 0.00808 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	3.44 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	0.961 mg/ml ; 0.00628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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