2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl methanesulfonate

• ChemBase ID: 144506
• Molecular Formular: C7H9NO5S
• Molecular Mass: 219.21506
• Monoisotopic Mass: 219.02014339
• SMILES: CS(=O)(=O)OCCN1C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1CCOS(=O)(=O)C
• InChI: InChI=1S/C7H9NO5S/c1-14(11,12)13-5-4-8-6(9)2-3-7(8)10/h2-3H,4-5H2,1H3
• InChIKey: PMKKIDFHWBBGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl methanesulfonate
• IUPAC Traditional name: 2-(2,5-dioxopyrrol-1-yl)ethyl methanesulfonate
• Synonyms: 2-Maleimidoethyl methanesulfonate; 2-Maleimidoethyl mesylate; 2-马来酰亚胺乙基甲磺酸酯; 2-马来酰亚胺甲磺酸乙酯

Database IDs

• MDL Number: MFCD08702657
• PubChem SID: 24865553; 162238719
• PubChem CID: 16212633

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1661646
• LogD (pH = 7.4): -1.1661646
• Log P: -1.1661646
• Molar Refractivity: 47.2929 cm^3
• Polarizability: 19.038963 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 4
• 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
• 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

Product Information

• Purity: ≥90.0% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C7H9NO5S

DETAILS

Sigma Aldrich - 41314

Application
Hetero-bifunctional linker specially for the quaternisation of pyridyl-nitrogen in order to introduce an amine or thiol reactive group. Synthetic building block for the preparation of fluorescent labels1
Packaging
1 g in poly tube