hydrogen [(2S)-2-hydroxy-3-(trimethylazaniumyl)propyl]phosphonate

• ChemBase ID: 280793
• Molecular Formular: C6H16NO4P
• Molecular Mass: 197.169301
• Monoisotopic Mass: 197.08169463
• SMILES: P(=O)(C[C@H](C[N+](C)(C)C)O)([O-])O
• Canonical SMILES: O[C@H](CP(=O)(O)[O-])C[N+](C)(C)C
• InChI: InChI=1S/C6H16NO4P/c1-7(2,3)4-6(8)5-12(9,10)11/h6,8H,4-5H2,1-3H3,(H-,9,10,11)/t6-/m0/s1
• InChIKey: CFKIUJQHVVMWGR-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen [(2S)-2-hydroxy-3-(trimethylazaniumyl)propyl]phosphonate
• IUPAC Traditional name: hydrogen (2S)-2-hydroxy-3-(trimethylammonio)propylphosphonate
• Synonyms: hydrogen (2S)-2-hydroxy-3-(trimethylammonio)propylphosphonate

Database IDs

• MDL Number: MFCD09863811
• PubChem SID: 180666324
• PubChem CID: 10081411

CALCULATED PROPERTIES

• Acid pKa: 1.7626705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.080885
• LogD (pH = 7.4): -4.1367283
• Log P: -6.1742225
• Molar Refractivity: 56.0753 cm^3
• Polarizability: 18.088575 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -5.927

Product Information

• Purity: 95%