1-Z-3-Pyrrolidinone - CAS 130312-02-6

Catalog:	BB007083
Product Name:	1-Z-3-Pyrrolidinone
CAS:	130312-02-6
Synonyms:	benzyl 3-oxopyrrolidine-1-carboxylate

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Computed Properties

IUPAC Name:	benzyl 3-oxopyrrolidine-1-carboxylate
Description:	1-Z-3-Pyrrolidinone (CAS# 130312-02-6 ) is a useful research chemical.
Molecular Weight:	219.24
Molecular Formula:	C12H13NO3
Canonical SMILES:	C1CN(CC1=O)C(=O)OCC2=CC=CC=C2
InChI:	InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
InChI Key:	LMHWEUQNJRXMCD-UHFFFAOYSA-N
Boiling Point:	370.2 °C at760 mmHg
Purity:	97.0 %
Density:	1.255 g/cm³
Storage:	Keep in dark place, Sealed in dry, Room Temperature
MDL:	MFCD03001711
LogP:	1.53590

Publication Number	Title	Priority Date
CN-113292479-A	Preparation method of 5-azaspiro [2.4] heptane and salt thereof	20210527
CN-113072476-A	ROR gamma t inhibitor and preparation method and application thereof	20200106
WO-2021139599-A1	RORÎ³T INHIBITOR, PREPARATION METHOD THEREFOR AND USE THEREOF	20200106
KR-20200138086-A	1,3,4-Oxadiazole Derivative Compounds as Histone Deacetylase 6 Inhibitor, and the Pharmaceutical Composition Comprising the same	20190531
WO-2020240492-A1	1,3,4-oxadiazole derivative compounds as histone deacetylase 6 inhibitor, and the pharmaceutical composition comprising the same	20190531

PMID	Publication Date	Title	Journal
22708927	20120712	Selective mode of action of guanidine-containing non-peptides at human NPFF receptors	Journal of medicinal chemistry

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GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P260, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P314, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	271
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.08954328
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	219.08954328
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2