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1246816-72-7 molecular structure
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4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol

ChemBase ID: 165713
Molecular Formular: C18H23NO2
Molecular Mass: 285.38072
Monoisotopic Mass: 285.17287898
SMILES and InChIs

SMILES:
c1cc(ccc1CCNC(CCc1ccc(cc1)O)C)O
Canonical SMILES:
CC(CCc1ccc(cc1)O)NCCc1ccc(cc1)O
InChI:
InChI=1S/C18H23NO2/c1-14(2-3-15-4-8-17(20)9-5-15)19-13-12-16-6-10-18(21)11-7-16/h4-11,14,19-21H,2-3,12-13H2,1H3
InChIKey:
SIPCJKBZUBDKLP-UHFFFAOYSA-N

Cite this record

CBID:165713 http://www.chembase.cn/molecule-165713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol
IUPAC Traditional name
4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol
Synonyms
Dehydroxy Optaflexx
Dehydroxy Paylean
Dehydroxy Topmax 9
4-[3-[[2-(4-Hydroxyphenyl)ethyl]amino]butyl]phenol
Dehydroxy Ractopamine
CAS Number
1246816-72-7
PubChem SID
162259846
PubChem CID
61238014

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D230600 external link Add to cart
PubChem 61238014 external link
Data Source Data ID Price
TRC
D230600 external link Add to cart Please log in.
Data Source Data ID
PubChem 61238014 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.792748  H Acceptors
H Donor LogD (pH = 5.5) 0.85535985 
LogD (pH = 7.4) 1.2985166  Log P 3.175557 
Molar Refractivity 86.4102 cm3 Polarizability 33.572594 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
230-232°C expand Show data source
Storage Condition
-20°C Freezer 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 - D230600 external link
Ractopamine derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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