tert-Butyl 2-iodoacetate

Introduction

CAS No. :	49827-15-8	MDL No. :	MFCD09833728
Formula :	C6H11IO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYPDJIDQEZDFLS-UHFFFAOYSA-N
M.W :	242.05	Pubchem ID :	11021060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.24
TPSA :	26.3 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.32 mg/ml ; 0.00544 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	2.71 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.75 mg/ml ; 0.00723 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338-P332+P313-P337+P313-P361+P364-P370+P378-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H301-H311+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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