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87745-55-9 molecular structure
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benzyl N-{2-[4-(benzyloxy)-3-hydroxyphenyl]ethyl}carbamate

ChemBase ID: 161757
Molecular Formular: C23H23NO4
Molecular Mass: 377.43302
Monoisotopic Mass: 377.16270822
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CCNC(=O)OCc1ccccc1)OCc1ccccc1)O
Canonical SMILES:
O=C(OCc1ccccc1)NCCc1ccc(c(c1)O)OCc1ccccc1
InChI:
InChI=1S/C23H23NO4/c25-21-15-18(11-12-22(21)27-16-19-7-3-1-4-8-19)13-14-24-23(26)28-17-20-9-5-2-6-10-20/h1-12,15,25H,13-14,16-17H2,(H,24,26)
InChIKey:
GSEDVGWVNCVJCK-UHFFFAOYSA-N

Cite this record

CBID:161757 http://www.chembase.cn/molecule-161757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-{2-[4-(benzyloxy)-3-hydroxyphenyl]ethyl}carbamate
IUPAC Traditional name
benzyl N-{2-[4-(benzyloxy)-3-hydroxyphenyl]ethyl}carbamate
Synonyms
5-(2-(N-Benzyloxycarbonyl)aminoethyl)-2-(O-benzyl)hydroxyphenyl
N-Carbobenzyloxy-4-benzyldopamine
[2-[3-Hydroxy-4-(phenylmethoxy)phenyl]ethyl]carbamic Acid Phenylmethyl Ester
N-Benzyloxycarbonyl-4-O-benzyl Dopamine
CAS Number
87745-55-9
PubChem SID
162255892
PubChem CID
15259651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286145 external link Add to cart
PubChem 15259651 external link
Data Source Data ID Price
TRC
B286145 external link Add to cart Please log in.
Data Source Data ID
PubChem 15259651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.866702  H Acceptors
H Donor LogD (pH = 5.5) 4.813504 
LogD (pH = 7.4) 4.8120522  Log P 4.813523 
Molar Refractivity 108.0231 cm3 Polarizability 41.89695 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetae expand Show data source
Apperance
White Solid expand Show data source
Melting Point
126-128°C expand Show data source
Storage Condition
Refrigerator 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 - B286145 external link
Protected Dopamine derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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