Potassium trifluoro(vinyl)borate

Introduction

CAS No. :	13682-77-4	MDL No. :	MFCD02093335
Formula :	C2H3BF3K	Boiling Point :	-
Linear Structure Formula :	CH2CHBF3K	InChI Key :	ZCUMGICZWDOJEM-UHFFFAOYSA-N
M.W :	133.95	Pubchem ID :	23679353
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	19.28
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	0.778 mg/ml ; 0.00581 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	0.773 mg/ml ; 0.00577 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	10.2 mg/ml ; 0.0759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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