(1-acetyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl methanesulfonate

• ChemBase ID: 159482
• Molecular Formular: C12H21NO4S
• Molecular Mass: 275.36444
• Monoisotopic Mass: 275.11912916
• SMILES: C1=C(C(N(C1(C)C)C(=O)C)(C)C)COS(=O)(=O)C
• Canonical SMILES: CC(=O)N1C(C)(C)C=C(C1(C)C)COS(=O)(=O)C
• InChI: InChI=1S/C12H21NO4S/c1-9(14)13-11(2,3)7-10(12(13,4)5)8-17-18(6,15)16/h7H,8H2,1-6H3
• InChIKey: HKGUPHQKSUFHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-acetyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl methanesulfonate
• IUPAC Traditional name: (1-acetyl-2,2,5,5-tetramethylpyrrol-3-yl)methyl methanesulfonate
• Synonyms: 1-[2,5-dihydro-2,2,5,5-tetramethyl-3-[[(methylsulfonyl)oxy]methyl]-1H-pyrrol-1-yl]ethanone; 1-Acetyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-methanol Methanesulfonate; 1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-methanesulfonylmethanolDISCONTINUED. UNSTABLE

Database IDs

• CAS Number: 887352-28-5
• PubChem SID: 162253617
• PubChem CID: 3532619

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.06581223
• Log P: 0.06581226
• Molar Refractivity: 69.5321 cm^3
• Polarizability: 27.991383 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.06581038

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethanol; Methaol
• Apperance: Borwnish Oil-Semi Solid

DETAILS

Toronto Research Chemicals - A188560

A highly reactive spin-label analogue.