4-propyl-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-1-one

• ChemBase ID: 155636
• Molecular Formular: C7H13O4P
• Molecular Mass: 192.149481
• Monoisotopic Mass: 192.05514553
• SMILES: CCC[C@@]12COP(=O)(OC1)OC2
• Canonical SMILES: CCC[C@]12COP(=O)(OC1)OC2
• InChI: InChI=1S/C7H13O4P/c1-2-3-7-4-9-12(8,10-5-7)11-6-7/h2-6H2,1H3/t7-,12?
• InChIKey: UQIFWHFHQUNJBT-KIEWHUCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-2,6,7-trioxa-1λ^5-phosphabicyclo[2.2.2]octan-1-one
• IUPAC Traditional name: 4-propyl-2,6,7-trioxa-1λ^5-phosphabicyclo[2.2.2]octan-1-one
• Synonyms: Propybicyphat

Database IDs

• MDL Number: MFCD00236493
• PubChem SID: 162249774
• PubChem CID: 93263

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1008315
• LogD (pH = 7.4): 1.1008315
• Log P: 1.1008315
• Molar Refractivity: 42.4699 cm^3
• Polarizability: 17.668356 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 234-236 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95% (NMR)
• Empirical Formula (Hill Notation): C7H13O4P

DETAILS

Sigma Aldrich - P5489

Biochem/physiol Actions
GABA-gated chloride channel blocker, non-competitive GABA antagonist in mammals.