1-(2-aminoethyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid

• ChemBase ID: 141991
• Molecular Formular: C8H9F3N2O4
• Molecular Mass: 254.1632696
• Monoisotopic Mass: 254.05144144
• SMILES: C1=CC(=O)N(C1=O)CCN.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C6H8N2O2.C2HF3O2/c7-3-4-8-5(9)1-2-6(8)10;3-2(4,5)1(6)7/h1-2H,3-4,7H2;(H,6,7)
• InChIKey: YNHKVOGCDPODMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
• IUPAC Traditional name: 1-(2-aminoethyl)pyrrole-2,5-dione; trifluoroacetic acid
• Synonyms: 1-(2-aminoethyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid; 1-(2-Aminoethyl)-1H-pyrrole-2,5-dione 2,2,2-Trifluoroacetate; N-(2-Aminoethyl)maleimide Trifluoroacetic Acid; 2-Maleimidoethylamine trifluoroacetate salt; N-(2-Aminoethyl)maleimide trifluoroacetate salt; 2-马来酰亚胺乙胺 三氟乙酸盐; N-(2-氨基乙基)马来酰亚胺 三氟乙酸盐

Database IDs

• CAS Number: 146474-00-2
• MDL Number: MFCD01073617
• PubChem SID: 162236223; 24866616; 24880504
• PubChem CID: 16212752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.146323
• LogD (pH = 7.4): -2.9347465
• Log P: -1.2092106
• Molar Refractivity: 36.1979 cm^3
• Polarizability: 13.663687 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Warm Ethanol; Water
• Apperance: Off-White to Beige Solid
• Melting Point: 124-125°C
• Hydrophobicity(logP): -0.816

Safety Information

• Storage Condition: -20°C Freezer
• 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: ≥95% (HPLC); ≥98% (T); 95%
• Empirical Formula (Hill Notation): C6H8N2O2 · C2HF3O2

DETAILS

Sigma Aldrich - 56951

Other Notes
Heterobifunctional linker for introducing a maleimide function into the widely used NOSu-modified fluorescent labels.1,2
Packaging
1 g in poly tube
250 mg in poly bottle

Sigma Aldrich - 42517

Other Notes
Heterobifunctional linker for introducing a maleimide function into the widely used NOSu-modified fluorescent labels.1,2

Toronto Research Chemicals - A609050

A thiol-reactive cross-linking reagent.