tert-Butyl (2-bromoethyl)carbamate

Introduction

CAS No. :	39684-80-5	MDL No. :	MFCD02683428
Formula :	C7H14BrNO2	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONHCH2CH2Br	InChI Key :	TZRQZPMQUXEZMC-UHFFFAOYSA-N
M.W :	224.10	Pubchem ID :	4103526
Synonyms :		Chemical Name :	tert-Butyl (2-bromoethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.15
TPSA :	38.33 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.43 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.74 mg/ml ; 0.00777 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.707 mg/ml ; 0.00316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	1759
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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