phosphoric acid 2-(trimethylazaniumyl)acetate

• ChemBase ID: 108687
• Molecular Formular: C5H14NO6P
• Molecular Mass: 215.141521
• Monoisotopic Mass: 215.0558738
• SMILES: OP(=O)(O)O.C[N+](C)(C)CC(=O)[O-]
• Canonical SMILES: OP(=O)(O)O.[O-]C(=O)C[N+](C)(C)C
• InChI: InChI=1S/C5H11NO2.H3O4P/c1-6(2,3)4-5(7)8;1-5(2,3)4/h4H2,1-3H3;(H3,1,2,3,4)
• InChIKey: RDQMORJTLICVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphoric acid 2-(trimethylazaniumyl)acetate
• IUPAC Traditional name: glycine betaine; phosphoric acid
• Synonyms: βINE PHOSPHATE

Database IDs

• CAS Number: 58823-88-4
• PubChem SID: 162088913
• PubChem CID: 24884198

CALCULATED PROPERTIES

• Acid pKa: 2.2595637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.7238586
• LogD (pH = 7.4): -3.723654
• Log P: -4.494184
• Molar Refractivity: 52.8234 cm^3
• Polarizability: 11.840481 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208321

MP Biomedicals Rare Chemical collection