tris(quinolin-8-yl) phosphate

• ChemBase ID: 151775
• Molecular Formular: C27H18N3O4P
• Molecular Mass: 479.423281
• Monoisotopic Mass: 479.1034927
• SMILES: c1cc2cccnc2c(c1)OP(=O)(Oc1cccc2c1nccc2)Oc1cccc2c1nccc2
• Canonical SMILES: O=P(Oc1cccc2c1nccc2)(Oc1cccc2c1nccc2)Oc1cccc2c1nccc2
• InChI: InChI=1S/C27H18N3O4P/c31-35(32-22-13-1-7-19-10-4-16-28-25(19)22,33-23-14-2-8-20-11-5-17-29-26(20)23)34-24-15-3-9-21-12-6-18-30-27(21)24/h1-18H
• InChIKey: RFZXFOYQOFYOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(quinolin-8-yl) phosphate
• IUPAC Traditional name: tris(quinolin-8-yl) phosphate
• Synonyms: Phosphoric acid tris(8-quinolyl ester); Tri(8-quinolyl) phosphate; 磷酸三(8-喹啉酯); 三(8-喹啉基)磷酸酯

Database IDs

• CAS Number: 52429-99-9
• EC Number: 257-908-7
• MDL Number: MFCD00042802
• Beilstein Number: 369269
• PubChem SID: 162245922; 24889436
• PubChem CID: 103632

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.559469
• LogD (pH = 7.4): 5.560603
• Log P: 5.5606174
• Molar Refractivity: 129.1955 cm^3
• Polarizability: 54.70868 Å^3
• Polar Surface Area: 83.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 193-197 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (N)
• Grade: purum
• Empirical Formula (Hill Notation): C27H18N3O4P

DETAILS

Sigma Aldrich - 91055

Other Notes
Specific phosphorylating agent. Blocking of the 5-OH groups in nucleosides1