2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate

• ChemBase ID: 154032
• Molecular Formular: C10H18NO4P
• Molecular Mass: 247.227981
• Monoisotopic Mass: 247.09734469
• SMILES: CC1(COP(=O)(OC1)C1(CCC=[N+]1[O-])C)C
• Canonical SMILES: CC1(CCC=[N+]1[O-])P1(=O)OCC(CO1)(C)C
• InChI: InChI=1S/C10H18NO4P/c1-9(2)7-14-16(13,15-8-9)10(3)5-4-6-11(10)12/h6H,4-5,7-8H2,1-3H3
• InChIKey: OSKIWEPJAIOTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-2-oxo-1,3,2λ^5-dioxaphosphinan-2-yl)-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-olate
• IUPAC Traditional name: 2-(5,5-dimethyl-2-oxo-1,3,2λ^5-dioxaphosphinan-2-yl)-2-methyl-3,4-dihydropyrrol-1-ium-1-olate
• Synonyms: 2-(5,5-Dimethyl-2-oxo-2λ5-[1,3,2]dioxaphosphinan-2-yl)-2-methyl-3,4-dihydro-2H-pyrrole 1-oxide; 5-(2,2-Dimethyl-1,3-propoxy cyclophosphoryl)-5-methyl-1-pyrroline N-oxide; CYPMPO

Database IDs

• CAS Number: 934182-09-9
• MDL Number: MFCD11045266
• PubChem SID: 162248171
• PubChem CID: 16046145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34505665
• LogD (pH = 7.4): 0.34505665
• Log P: 0.34505665
• Molar Refractivity: 61.095 cm^3
• Polarizability: 23.686356 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 1
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%; ≥97% (HPLC)
• Grade: for ESR-spectroscopy
• Empirical Formula (Hill Notation): C10H18NO4P

DETAILS

Sigma Aldrich - 01872

Application
CYPMPO is designed for radical detection. It is a free radical spin trap with excellent trapping capabilites toward hydroxyl and superoxide radicals in biological and chemical systems.