Home > Compound List > Compound details
5975-18-8 molecular structure
click picture or here to close

(phosphonooxy)phosphonic acid; bis(tributylamine)

ChemBase ID: 130654
Molecular Formular: C24H58N2O7P2
Molecular Mass: 548.674042
Monoisotopic Mass: 548.37192547
SMILES and InChIs

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

Cite this record

CBID:130654 http://www.chembase.cn/molecule-130654.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(phosphonooxy)phosphonic acid; bis(tributylamine)
IUPAC Traditional name
pyrophosphoric acid; bis(tributylamine)
Synonyms
Tributylammonium pyrophosphate
三丁基焦磷酸铵
CAS Number
5975-18-8
MDL Number
MFCD00136019
PubChem SID
162224932
PubChem CID
11813607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P8533 external link Add to cart Please log in.
Data Source Data ID
PubChem 11813607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.666948  LogD (pH = 7.4) 1.0014513 
Log P 4.1618667  Molar Refractivity 61.6089 cm3
Polarizability 24.42432 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P8533 external link
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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle