tert-Butyl 2,4-difluorobenzoate

Introduction

CAS No. :	500353-15-1	MDL No. :	MFCD19388670
Formula :	C11H12F2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIADSGDBPFELPU-UHFFFAOYSA-N
M.W :	214.21	Pubchem ID :	57447335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.1
TPSA :	26.3 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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0862 mg/ml ; 0.000402 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0525 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0294 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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