(phosphonooxy)phosphonic acid; bis(tributylamine)

• ChemBase ID: 130654
• Molecular Formular: C24H58N2O7P2
• Molecular Mass: 548.674042
• Monoisotopic Mass: 548.37192547
• SMILES: CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.OP(=O)(O)OP(=O)(O)O
• Canonical SMILES: OP(=O)(OP(=O)(O)O)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
• InChI: InChI=1S/2C12H27N.H4O7P2/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;1-8(2,3)7-9(4,5)6/h2*4-12H2,1-3H3;(H2,1,2,3)(H2,4,5,6)
• InChIKey: WRMXOVHLRUVREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phosphonooxy)phosphonic acid; bis(tributylamine)
• IUPAC Traditional name: pyrophosphoric acid; bis(tributylamine)
• Synonyms: Tributylammonium pyrophosphate; 三丁基焦磷酸铵

Database IDs

• CAS Number: 5975-18-8
• MDL Number: MFCD00136019
• PubChem SID: 162224932
• PubChem CID: 11813607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.666948
• LogD (pH = 7.4): 1.0014513
• Log P: 4.1618667
• Molar Refractivity: 61.6089 cm^3
• Polarizability: 24.42432 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - P8533

Application
因其含水量低并在有机溶剂中具有高溶解性，故可用于三磷酸盐合成。
Reactant for:
• Enzymic synthesis of 3′-deoxy-apio-nucleic acid duplexes1
• Synthesis of deoxynucleoside S-methylphosphonic acids2
• Preparation of fluorescent non-nucleotide ATP analog N-methylanthraniloylamideethyl triphosphate3
包装
1, 5 g in poly bottle
250 mg in poly bottle