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56796-66-8 molecular structure
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1-[4-(benzyloxy)-3-(hydroxymethyl)phenyl]-2-(tert-butylamino)ethan-1-ol

ChemBase ID: 161387
Molecular Formular: C20H27NO3
Molecular Mass: 329.43328
Monoisotopic Mass: 329.19909373
SMILES and InChIs

SMILES:
c1(ccc(cc1CO)C(O)CNC(C)(C)C)OCc1ccccc1
Canonical SMILES:
OCc1cc(ccc1OCc1ccccc1)C(CNC(C)(C)C)O
InChI:
InChI=1S/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3
InChIKey:
ICDQPCBDGAHBGG-UHFFFAOYSA-N

Cite this record

CBID:161387 http://www.chembase.cn/molecule-161387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(benzyloxy)-3-(hydroxymethyl)phenyl]-2-(tert-butylamino)ethan-1-ol
IUPAC Traditional name
1-[4-(benzyloxy)-3-(hydroxymethyl)phenyl]-2-(tert-butylamino)ethanol
Synonyms
α1-[[(1,1-Dimethylethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol
1-(4-Benzyloxy-3-hydroxymethyl-phenyl)-2-(tert-butylamino)ethanol
Rosiglitazone Impurity I (Pharmeuropa)
4-Benzyl Albuterol
CAS Number
56796-66-8
PubChem SID
162255522
PubChem CID
92535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B224750 external link Add to cart
PubChem 92535 external link
Data Source Data ID Price
TRC
B224750 external link Add to cart Please log in.
Data Source Data ID
PubChem 92535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.988996  H Acceptors
H Donor LogD (pH = 5.5) -0.43833828 
LogD (pH = 7.4) 0.5313077  Log P 2.7546713 
Molar Refractivity 96.9658 cm3 Polarizability 38.089493 Å3
Polar Surface Area 61.72 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

TRC TRC
Toronto Research Chemicals - B224750 external link
It is used as the Salbutamol precursor. Impurity of Rosiglitazone Maleate Imp A (Pharmeuropa).

REFERENCES

REFERENCES

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  • • Farmer, J. B., et al.: J. Pharm. Pharmacol., 22, 46 (1970)
  • • Hartley, D., et al.: J. Med. Chem., 13, 674 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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