N-Methylsuccinimide - CAS 1121-07-9

Name: N-Methylsuccinimide
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1-methylpyrrolidine-2,5-dione
Description:	N-Methylsuccinimide (CAS# 1121-07-9) is used as a model compound to investigate the mechanism of enolization step by density-functional theory (DFT) calculations. N-Methylsuccinimide is a metabolite of N-methyl-2-pyrrolidone (NMP) and its presence in plasma and urine can be used as a biomarker of exposure to NMP.
Molecular Weight:	113.11
Molecular Formula:	C5H7NO2
Canonical SMILES:	CN1C(=O)CCC1=O
InChI:	InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3
InChI Key:	KYEACNNYFNZCST-UHFFFAOYSA-N
Boiling Point:	234-235 °C (lit.)
Density:	1.37 g/cm³ (20.85 °C)
Appearance:	White powder to off-white powder and/or chunks
Storage:	Inert atmosphere, Room Temperature
MDL:	MFCD00005517
LogP:	-0.29690
Vapor Pressure:	0.000192 [mmHg]

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-107778377-A	The chitosan oligosaccharide stearic acid grafting of tetraiodothyroacetic acid modification and preparation and application	20171026
CN-109464654-A	Amanita hemolysin class antibody coupling matter	20170908
CN-107383892-A	A kind of gopher protected cable sheath material	20170731
CN-109069577-A	The D- inhibitor peptides and application method that HIV enters	20160107
CN-107850593-A	Method of immunity, immune chromatography reagent kit	20150716

PMID	Publication Date	Title	Journal
20564551	20100601	Modeling the enolization of succinimide derivatives, a key step of racemization of aspartic acid residues: importance of a two-H2O mechanism	Chemistry & biodiversity
19744900	20091101	Direct determination of N-methyl-2-pyrrolidone metabolites in urine by HPLC-electrospray ionization-MS/MS using deuterium-labeled compounds as internal standard	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
19281833	20090601	Embryotoxic potential of N-methyl-pyrrolidone (NMP) and three of its metabolites using the rat whole embryo culture system	Toxicology and applied pharmacology
19165625	20090101	Lymphocyte recruitment into the tumor site is altered in patients with MSI-H colon cancer	Familial cancer
17370238	20071101	Comparative developmental toxicities of the three major metabolites of N-methyl-2-pyrrolidone after oral administration in rats	Journal of applied toxicology : JAT

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	113.047678466
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	113.047678466
Rotatable Bond Count:	0
Topological Polar Surface Area:	37.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.9