N,N-dimethyl-1-phosphonomethanamine oxide

• ChemBase ID: 184428
• Molecular Formular: C3H10NO4P
• Molecular Mass: 155.089561
• Monoisotopic Mass: 155.03474444
• SMILES: P(=O)(C[N+]([O-])(C)C)(O)O
• Canonical SMILES: OP(=O)(C[N+](C)(C)[O-])O
• InChI: InChI=1S/C3H10NO4P/c1-4(2,5)3-9(6,7)8/h3H2,1-2H3,(H2,6,7,8)
• InChIKey: KVIRBRMUPUQCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-phosphonomethanamine oxide
• IUPAC Traditional name: N,N-dimethyl-1-phosphonomethanamine oxide

Database IDs

• PubChem SID: 164240338
• PubChem CID: 1779239

CALCULATED PROPERTIES

• Acid pKa: 1.4773369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7900295
• LogD (pH = 7.4): -3.8960922
• Log P: -1.6449518
• Molar Refractivity: 32.6097 cm^3
• Polarizability: 12.416103 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds