tert-Butyl 2-cyanoacetate

Introduction

CAS No. :	1116-98-9	MDL No. :	MFCD00001938
Formula :	C7H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BFNYNEMRWHFIMR-UHFFFAOYSA-N
M.W :	141.17	Pubchem ID :	70693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.84
TPSA :	50.09 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	10.2 mg/ml ; 0.0723 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	3.31 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	8.05 mg/ml ; 0.057 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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