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1003599-68-5 molecular structure
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dibenzyl {3-[N-(benzyloxy)acetamido]propyl}phosphonate

ChemBase ID: 178911
Molecular Formular: C26H30NO5P
Molecular Mass: 467.493861
Monoisotopic Mass: 467.1861597
SMILES and InChIs

SMILES:
N(CCCP(=O)(OCc1ccccc1)OCc1ccccc1)(OCc1ccccc1)C(=O)C
Canonical SMILES:
CC(=O)N(OCc1ccccc1)CCCP(=O)(OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C26H30NO5P/c1-23(28)27(30-20-24-12-5-2-6-13-24)18-11-19-33(29,31-21-25-14-7-3-8-15-25)32-22-26-16-9-4-10-17-26/h2-10,12-17H,11,18-22H2,1H3
InChIKey:
XRFOPUVTELUIOT-UHFFFAOYSA-N

Cite this record

CBID:178911 http://www.chembase.cn/molecule-178911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dibenzyl {3-[N-(benzyloxy)acetamido]propyl}phosphonate
IUPAC Traditional name
dibenzyl 3-[N-(benzyloxy)acetamido]propylphosphonate
Synonyms
Tri-O-benzyl P-[3-(acetylhydroxyamino)propyl]phosphonic Acid
Tri-O-benzyl [3-(Acetylhydroxyamino)propyl]phosphonic Acid
Tri-O-benzyl Antibiotic FR 900098
Tri-O-benzyl FR 900098
CAS Number
1003599-68-5
PubChem SID
164234821
PubChem CID
71752687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T768400 external link Add to cart
PubChem 71752687 external link
Data Source Data ID Price
TRC
T768400 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 65.07 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 4.6648564 
LogD (pH = 7.4) 4.6648564  Log P 4.6648564 
Molar Refractivity 128.6101 cm3 Polarizability 50.79882 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T768400 external link
Protected Antibiotic FR 900098.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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