tert-Butyl 2-(4-bromo-1H-pyrazol-1-yl)acetate

Introduction

CAS No. :	1199773-67-5	MDL No. :	MFCD13193178
Formula :	C9H13BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YXXOBOFWHNUWGT-UHFFFAOYSA-N
M.W :	261.12	Pubchem ID :	70847699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.55
TPSA :	44.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.552 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.864 mg/ml ; 0.00331 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.704 mg/ml ; 0.0027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

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

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