diethylamine; phosphoperoxol

• ChemBase ID: 167316
• Molecular Formular: C4H12NO4P
• Molecular Mass: 169.116141
• Monoisotopic Mass: 169.0503945
• SMILES: C(NCC)C.P(=O)(=O)OO
• Canonical SMILES: OOP(=O)=O.CCNCC
• InChI: InChI=1S/C4H11N.HO4P/c1-3-5-4-2;1-4-5(2)3/h5H,3-4H2,1-2H3;1H
• InChIKey: LJKNVZYTXHHHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethylamine; phosphoperoxol
• IUPAC Traditional name: diethylamine; phosphoperoxol
• Synonyms: N-Ethylethanamine Phosphate; Diethylammonium Dihydrogen Phosphate

Database IDs

• CAS Number: 68109-72-8
• PubChem SID: 162261449
• PubChem CID: 71316048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.7150512
• LogD (pH = 7.4): -2.3893538
• Log P: 0.5207374
• Molar Refractivity: 24.1906 cm^3
• Polarizability: 9.648022 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true