trimethyl[2-({2-[(2-methylprop-2-enoyl)oxy]ethyl phosphonato}oxy)ethyl]azanium

• ChemBase ID: 143270
• Molecular Formular: C11H22NO6P
• Molecular Mass: 295.269241
• Monoisotopic Mass: 295.11847406
• SMILES: CC(=C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CC(=C)C(=O)OCCOP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C11H22NO6P/c1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5/h1,6-9H2,2-5H3
• InChIKey: ZSZRUEAFVQITHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-({2-[(2-methylprop-2-enoyl)oxy]ethyl phosphonato}oxy)ethyl]azanium
• IUPAC Traditional name: trimethyl[2-({2-[(2-methylprop-2-enoyl)oxy]ethyl phosphonato}oxy)ethyl]azanium
• Synonyms: MPC; 2-Methacryloyloxyethyl phosphorylcholine; 2-甲基丙烯酰氧乙基磷酸胆碱

Database IDs

• CAS Number: 67881-98-5
• MDL Number: MFCD11112180
• PubChem SID: 162237491
• PubChem CID: 128934

CALCULATED PROPERTIES

• Acid pKa: 1.8586017
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2481712
• LogD (pH = 7.4): -1.2480743
• Log P: -3.2716742
• Molar Refractivity: 80.8761 cm^3
• Polarizability: 28.133896 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-148 °C

Safety Information

• German water hazard class: 1
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Contains: ≤100 ppm 4-methylphenol as inhibitor
• Empirical Formula (Hill Notation): C11H22NO6P

DETAILS

Sigma Aldrich - 730114

Packaging
5 g in glass bottle