4755-77-5 Ethyl oxalyl monochloride

Introduction

CAS No. :	4755-77-5	MDL No. :	MFCD00000706
Formula :	C4H5ClO3	Boiling Point :	-
Linear Structure Formula :	C2H5OC(O)C(O)Cl	InChI Key :	OWZFULPEVHKEKS-UHFFFAOYSA-N
M.W :	136.53	Pubchem ID :	20884
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.62
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	5.57 mg/ml ; 0.0408 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	1.55 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	17.4 mg/ml ; 0.127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2920
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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