[2-(trimethylazaniumyl)ethoxy]phosphonic acid

• ChemBase ID: 3580
• Molecular Formular: C5H15NO4P+
• Molecular Mass: 184.150661
• Monoisotopic Mass: 184.0738696
• SMILES: C[N+](C)(C)CCOP(=O)(O)O
• Canonical SMILES: OP(=O)(OCC[N+](C)(C)C)O
• InChI: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
• InChIKey: YHHSONZFOIEMCP-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trimethylazaniumyl)ethoxy]phosphonic acid
• IUPAC Traditional name: ChoP
• Synonyms: Phosphocholine; Choline phosphate

Database IDs

• CAS Number: 107-73-3
• PubChem SID: 46508785; 160967018
• PubChem CID: 1014
• MeSH Name: Phosphocholine
• Wikipedia Title: Phosphocholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1498435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8443494
• LogD (pH = 7.4): -3.9787655
• Log P: -4.7858353
• Molar Refractivity: 53.0669 cm^3
• Polarizability: 16.46362 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.43
• LOG S: -1.7
• Solubility (Water): 4.36e+00 g/l

DETAILS

DrugBank - DB03945

• Drug Groups: experimental
• Description: Calcium and magnesium salts used therapeutically in hepatobiliary dysfunction. [PubChem]