2,5-dioxopyrrolidin-1-yl N-methylcarbamate

• ChemBase ID: 152355
• Molecular Formular: C6H8N2O4
• Molecular Mass: 172.13872
• Monoisotopic Mass: 172.04840675
• SMILES: CNC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CNC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C6H8N2O4/c1-7-6(11)12-8-4(9)2-3-5(8)10/h2-3H2,1H3,(H,7,11)
• InChIKey: XMNGSPOWUCNRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl N-methylcarbamate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl N-methylcarbamate
• Synonyms: MIC substitute; Methyl isocyanate substitute; N-Succinimidyl N-methylcarbamate; MIC 替代品; 异氰酸甲酯替代品; N-琥珀酰亚胺基 N-甲基氨基甲酸酯

Database IDs

• CAS Number: 18342-66-0
• MDL Number: MFCD00800292
• Beilstein Number: 1531863
• PubChem SID: 24884547; 162246500
• PubChem CID: 4381935

CALCULATED PROPERTIES

• Acid pKa: 14.115966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9636298
• LogD (pH = 7.4): -0.96362984
• Log P: -0.9636298
• Molar Refractivity: 36.7709 cm^3
• Polarizability: 14.489739 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (N)
• Empirical Formula (Hill Notation): C6H8N2O4

DETAILS

Sigma Aldrich - 66181

Other Notes
Safe and crystalline chemical equivalent of the toxic methyl isocyanate, MIC1,2
Packaging
5, 25 g in glass bottle