(2H3)amine; (2H3)phosphoric acid

• ChemBase ID: 138133
• Molecular Formular: H6NO4P
• Molecular Mass: 115.025701
• Monoisotopic Mass: 115.00344431
• SMILES: N.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.N
• InChI: InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)
• InChIKey: LFVGISIMTYGQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)amine; (^2H₃)phosphoric acid
• IUPAC Traditional name: (^2H₃)amine; (^2H₃)phosphoric acid
• Synonyms: Ammonium-d4 dideuteriumphosphate; 磷酸二氘铵-d4

Database IDs

• CAS Number: 14989-27-6
• MDL Number: MFCD00075156
• PubChem SID: 162232391; 24860603
• PubChem CID: 16212163

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 14.6519 cm^3
• Polarizability: 6.520383 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-197 °C(lit.)
• Mass Shift: M+6

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 121.00 by atom % calculation
• Linear Formula: (ND4)D2PO4