5-(Hydroxymethyl)pyrrolidin-2-one

HCID 558359CAS 62400-75-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1CCC(CO)N1
InChIKey: HOBJEFOCIRXQKH-UHFFFAOYSA-N
Molecular formula: C5H9NO2
Average molar mass: 115.13 g/mol
Monoisotopic mass: 115.06332853

Names & identifiers

Preferred name: 5-(Hydroxymethyl)pyrrolidin-2-one
IUPAC: 5-(hydroxymethyl)pyrrolidin-2-one
English name: 5-hydroxymethyl-pyrrolidine-2-one
Molecular formula: C5H9NO2
Molecular weight: 115.13

Names & synonyms

5-(hydroxymethyl)pyrrolidin-2-one62400-75-3DTXSID10339752RefChem:531311DTXCID50290833819-910-15-hydroxymethyl-pyrrolidine-2-one5-Hydroxymethylpyrrolidin-2-one5-(Hydroxymethyl)-2-pyrrolidinone2-Pyrrolidinone, 5-(hydroxymethyl)-MFCD066619315-hydroxymethyl-2-pyrrolidone

Show more names

pyroglutamolDL-Pyroglutaminol2-Pyrrolidinone,5-(hydroxyMethyl)-5-(HYDROXYMETHYL)PYRROLIDIN-2-ONE(WX640368)(5S)-5-(hydroxyMethyl)tetrahydro-1H-2-pyrrolone

Pyrrolid-2-one-5-methanolCS-W001608PB47496SY059670AB00988443-01(r)-(-)-5-hydroxymethyl-2-pyrrolidinone5-Hydroxymethyl-pyrrolidin-2-onepyroglutaminol

Database identifiers

CAS: 62400-75-3
PubChem CID: 558359
DTXSID: DTXSID10339752
EC Number: 819-910-1
Nikkaji: J1.428.142H

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 49.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 103

Physicochemical properties

Melting point: 87 °C · 87 °C
Boiling point: 185 · 185-187 °C(Press: 4 Torr)
Density: 1.153 · 1.153±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 14.35 · 14.35±0.10(Predicted)
Appearance: White to off-white Solid
optical activity: 2.3 ° · 2.3°(C=0.96 g/100ml ETOH)
InChI: InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)
InChIKey: HOBJEFOCIRXQKH-UHFFFAOYSA-N
SMILES: N1C(CO)CCC1=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses5-(hydroxymethyl)-2-Pyrrolidinone is a building block and an analog of Pramanicin which induces apoptosis in human colon cancer cells. 5-(hydroxymethyl)-2-Pyrrolidinone is also available with specified stereochemistry (P997525, H948310).