1-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid

• ChemBase ID: 153213
• Molecular Formular: C12H17F3N2O6
• Molecular Mass: 342.2683896
• Monoisotopic Mass: 342.10387093
• SMILES: C1=CC(=O)N(C1=O)CCOCCOCCN.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCOCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C10H16N2O4.C2HF3O2/c11-3-5-15-7-8-16-6-4-12-9(13)1-2-10(12)14;3-2(4,5)1(6)7/h1-2H,3-8,11H2;(H,6,7)
• InChIKey: WAOHORIEWBUISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
• IUPAC Traditional name: 1-{2-[2-(2-aminoethoxy)ethoxy]ethyl}pyrrole-2,5-dione; trifluoroacetic acid
• Synonyms: 1-[2-[2-(2-Aminoethoxy)ethoxy]ethyl]-1H-pyrrole-2,5-dione trifluoroacetate salt; O-(2-Aminoethyl)-O′-(2-maleimidoethyl)ethylene glycol trifluoroacetate salt

Database IDs

• CAS Number: 660843-23-2
• MDL Number: MFCD16875427
• PubChem SID: 162247352
• PubChem CID: 71311614

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.286266
• LogD (pH = 7.4): -3.3105774
• Log P: -1.3031617
• Molar Refractivity: 58.2849 cm^3
• Polarizability: 22.44957 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90.0% (HPLC); ≥90.0% (HPLC/T); 90.0-105% (NT)
• Empirical Formula (Hill Notation): C12H17F3N2O6