[(3-methylbut-2-en-1-yl)oxy]phosphonic acid amine

• ChemBase ID: 154697
• Molecular Formular: C5H14NO4P
• Molecular Mass: 183.142721
• Monoisotopic Mass: 183.06604456
• SMILES: CC(=CCOP(=O)(O)O)C.N
• Canonical SMILES: CC(=CCOP(=O)(O)O)C.N
• InChI: InChI=1S/C5H11O4P.H3N/c1-5(2)3-4-9-10(6,7)8;/h3H,4H2,1-2H3,(H2,6,7,8);1H3
• InChIKey: FLEGYDAACQHRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylbut-2-en-1-yl)oxy]phosphonic acid amine
• IUPAC Traditional name: (3-methylbut-2-en-1-yl)oxyphosphonic acid amine
• Synonyms: 3,3-Dimethylallyl phosphate ammonium salt; 3-Methyl-2-butenyl phosphate ammonium salt; Phosphoric acid mono-(3-methyl-2-butenyl ester) ammonium salt; Prenyl phosphate ammonium salt; γ,γ-Dimethylallyl phosphate ammonium salt

Database IDs

• MDL Number: MFCD18632546
• PubChem SID: 162248835
• PubChem CID: 55296254

CALCULATED PROPERTIES

• Acid pKa: 1.7888846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6581669
• LogD (pH = 7.4): -2.3351865
• Log P: 0.719103
• Molar Refractivity: 38.2524 cm^3
• Polarizability: 14.724 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥93.0% (TLC)
• Empirical Formula (Hill Notation): C5H11O4P · xNH3