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1330264-65-7 molecular structure
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4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl][(4-hydroxyphenyl)methyl]amino}ethyl)phenol

ChemBase ID: 170281
Molecular Formular: C25H29NO4
Molecular Mass: 407.50206
Monoisotopic Mass: 407.20965841
SMILES and InChIs

SMILES:
c1cc(ccc1C(CN(C(CCc1ccc(cc1)O)C)Cc1ccc(cc1)O)O)O
Canonical SMILES:
Oc1ccc(cc1)CN(C(CCc1ccc(cc1)O)C)CC(c1ccc(cc1)O)O
InChI:
InChI=1S/C25H29NO4/c1-18(2-3-19-4-10-22(27)11-5-19)26(16-20-6-12-23(28)13-7-20)17-25(30)21-8-14-24(29)15-9-21/h4-15,18,25,27-30H,2-3,16-17H2,1H3
InChIKey:
PNPKXWAWXWHYOI-UHFFFAOYSA-N

Cite this record

CBID:170281 http://www.chembase.cn/molecule-170281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl][(4-hydroxyphenyl)methyl]amino}ethyl)phenol
IUPAC Traditional name
4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl][(4-hydroxyphenyl)methyl]amino}ethyl)phenol
Synonyms
4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]-N-(4-hydroxy)benzylamino]methyl]benzenemethanol
N-(4-Hydroxy)benzyl Ractopamine
CAS Number
1330264-65-7
PubChem SID
164226191
PubChem CID
71748902

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H829970 external link Add to cart
PubChem 71748902 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71748902 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.02568  H Acceptors
H Donor LogD (pH = 5.5) 1.553179 
LogD (pH = 7.4) 2.7058387  Log P 3.9373653 
Molar Refractivity 119.5059 cm3 Polarizability 46.287502 Å3
Polar Surface Area 84.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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