2-Chloro-4-(trifluoromethyl)pyrimidine

Introduction

CAS No. :	33034-67-2	MDL No. :	MFCD00115111
Formula :	C5H2ClF3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FZRBTBCCMVNZBD-UHFFFAOYSA-N
M.W :	182.53	Pubchem ID :	2773912
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.04
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.438 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.02 mg/ml ; 0.00561 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.128 mg/ml ; 0.0007 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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