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Ethyl 4-oxopyrrolidine-3-carboxylate hydrochloride

Ethyl 4-oxopyrrolidine-3-carboxylate hydrochloride

CAS No. :916814-29-4MDL No. :MFCD17012780Formula :C7H12ClNO3Boiling Point :No data availableLinear Structure Formula :-I

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CAS No. :916814-29-4 Brand :Qitai
Formula :C7H12ClNO3 M.W :193.63

Introduction

CAS No. :916814-29-4 MDL No. :MFCD17012780
Formula : C7H12ClNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PLMQCNXOPWRJPP-UHFFFAOYSA-N
M.W : 193.63 Pubchem ID :70700952
Synonyms :

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.82
TPSA : 55.4 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : -0.24
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.25
Solubility : 11.0 mg/ml ; 0.0568 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 8.1 mg/ml ; 0.0418 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.17
Solubility : 13.2 mg/ml ; 0.0681 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26
Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram: