1-Methylimidazolidin-2-one

HCID 567600

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Basic information

CAS: 694-32-6
Standard SMILES: CN1CCNC1=O
InChIKey: JTPZTKBRUCILQD-UHFFFAOYSA-N
Molecular formula: C4H8N2O
Average molar mass: 100.12 g/mol
Monoisotopic mass: 100.06366288

Names & identifiers

Preferred name: 1-Methylimidazolidin-2-one
IUPAC: 1-methylimidazolidin-2-one
English name: 1-Methyl-2-imidazolidinone
Molecular formula: C4H8N2O
Molecular weight: 100.12

Names & synonyms

1-Methylimidazolidin-2-one694-32-61-Methyl-2-imidazolidinone2-Imidazolidinone, 1-methyl-1-Methyl-2-imidazolidoneDTXSID30219522RefChem:434629DTXCID80142013695-314-3InChI=1/C4H8N2O/c1-6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7MFCD00800601N-Methyl-2-imidazolidone

Show more names

AKOS 251-Methyl-2-imidazilidinone1-methyl-2-imidazolelineone1-Methyl-2-imidazolidinone 97%1-Methyl-2-imidazolidinone, 98+%

N-methylimidazolidin-2-one1-Methyl-imidazolidin-2-oneCS-W0055071-Methyl-2-imidazolidinone, AldrichCPRZ3360799283-Methylimidazolidin-2-oneN-methylimidazolidinoneN-Methyl-1,3-propanediamine cyclic Urea

Database identifiers

CAS: 694-32-6
PubChem CID: 567600
DTXSID: DTXSID30219522
EC Number: 695-314-3
Nikkaji: J510.695H

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 91.7

Physicochemical properties

Melting point: 122 · 122-123℃ (benzene )
Boiling point: 100 · 100-190℃ (13 Torr)
Density: 1.1275 · 1.1275 (rough estimate)
refractive index: 1.488 · 1.4880 (estimate)
storage temp.: Inert atmosphere,Room Temperature
form: Crystalline Solid
pka: 14.39 · 14.39±0.20(Predicted)
color: Off-white to beige
InChI: InChI=1S/C4H8N2O/c1-6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)
InChIKey: JTPZTKBRUCILQD-UHFFFAOYSA-N
SMILES: C1(=O)N(C)CCN1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H319-H411
Precautionary statements: 264 · P264-P270-P273-P280-P301+P312-P305+P351+P338
Hazard Codes: Xn,N
Risk Statements: 36 · 36/38-21/22-51/53-43-36-22
Safety Statements: 36 · 36/37/39-26-61-36/37
RIDADR: 2811 · 2811
WGK Germany: 3 · WGK 3
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Safety data

wgk: WGK 3
ridadr: 2811
hs_code: 29339900
risk_code: 36/38-21/22-51/53-43-36-22
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xn,N
safety_code: 36/37/39-26-61-36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319-H411
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2
Precautionary statements: P264-P270-P273-P280-P301+P312-P305+P351+P338

Chemistry & industry

Applications

Uses1-Methyl-2-imidazolidinone is an imidazole derivative used in the preparation of chelated carbene complexes as well as in bioactive compounds such as potent HIV integrase inhibitors active against raltegravir-resistant viruses.