phosphoric acid; prop-2-en-1-amine

• ChemBase ID: 136645
• Molecular Formular: C3H10NO4P
• Molecular Mass: 155.089561
• Monoisotopic Mass: 155.03474444
• SMILES: C=CCN.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.NCC=C
• InChI: InChI=1S/C3H7N.H3O4P/c1-2-3-4;1-5(2,3)4/h2H,1,3-4H2;(H3,1,2,3,4)
• InChIKey: SHKWWJYVYVJJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphoric acid; prop-2-en-1-amine
• IUPAC Traditional name: allylamine; phosphoric acid
• Synonyms: Allylamine dihydrogen phosphate

Database IDs

• CAS Number: 121092-93-1
• MDL Number: MFCD20527197
• PubChem SID: 162230915
• PubChem CID: 71309961

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: 5.927813 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-153 °C

Product Information

• Purity: 95%
• Linear Formula: C3H7N · H3PO4

DETAILS

Sigma Aldrich - 741396

包装
1, 5 g in glass bottle