tert-Butyl 4-(chloromethyl)benzoate

Introduction

CAS No. :	121579-86-0	MDL No. :	MFCD15142807
Formula :	C12H15ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDAULNDFFKITRZ-UHFFFAOYSA-N
M.W :	226.70	Pubchem ID :	18959012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.94
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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0826 mg/ml ; 0.000364 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0493 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0107 mg/ml ; 0.0000473 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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