octyl 2-(trimethylazaniumyl)ethyl phosphate

• ChemBase ID: 155009
• Molecular Formular: C13H30NO4P
• Molecular Mass: 295.355361
• Monoisotopic Mass: 295.19124508
• SMILES: CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCOP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3
• InChIKey: MDNHUELOANFCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 2-(trimethylazaniumyl)ethyl phosphate
• IUPAC Traditional name: octyl 2-(trimethylammonio)ethyl phosphate
• Synonyms: Detergent Screening Solution 33/Fluka kit no 66317; Detergentien Screening-Lösung 33/Fluka-Kit-Nr. 66317; Phosphocholine octyl ester; O-(Octylphosphoryl)choline solution

Database IDs

• CAS Number: 53255-89-3
• MDL Number: MFCD07370102
• PubChem SID: 162249147
• PubChem CID: 193893

CALCULATED PROPERTIES

• Acid pKa: 1.8803148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.71779716
• LogD (pH = 7.4): 0.7178991
• Log P: -1.3057008
• Molar Refractivity: 88.7051 cm^3
• Polarizability: 31.16639 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Concentration: 1 M in H2O
• Description: zwitterionic
• Linear Formula: CH3(CH2)7OP(O-)(O)OCH2CH2N+(CH3)3