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473659-21-1 molecular structure
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diethyl {[1-(triphenylmethyl)-1H-imidazol-4-yl]methyl}phosphonate

ChemBase ID: 63884
Molecular Formular: C27H29N2O3P
Molecular Mass: 460.504521
Monoisotopic Mass: 460.19157943
SMILES and InChIs

SMILES:
n1(C(c2ccccc2)(c2ccccc2)c2ccccc2)cnc(c1)CP(=O)(OCC)OCC
Canonical SMILES:
CCOP(=O)(Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChI:
InChI=1S/C27H29N2O3P/c1-3-31-33(30,32-4-2)21-26-20-29(22-28-26)27(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20,22H,3-4,21H2,1-2H3
InChIKey:
FNSMDCRPGWSMDB-UHFFFAOYSA-N

Cite this record

CBID:63884 http://www.chembase.cn/molecule-63884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl {[1-(triphenylmethyl)-1H-imidazol-4-yl]methyl}phosphonate
IUPAC Traditional name
diethyl [1-(triphenylmethyl)imidazol-4-yl]methylphosphonate
Synonyms
Diethyl (1-trityl-1H-imidazol-4-yl)methylphosphonate
CAS Number
473659-21-1
MDL Number
MFCD06660114
PubChem SID
162029623
PubChem CID
2763175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.135427  LogD (pH = 7.4) 5.6310463 
Log P 5.644884  Molar Refractivity 133.0033 cm3
Polarizability 51.541447 Å3 Polar Surface Area 53.35 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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