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1309934-15-3 molecular structure
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2-benzyl-4-(hydroxymethyl)phenyl 2-methylpropanoate

ChemBase ID: 170874
Molecular Formular: C18H20O3
Molecular Mass: 284.3496
Monoisotopic Mass: 284.1412445
SMILES and InChIs

SMILES:
c1cc(cc(c1OC(=O)C(C)C)Cc1ccccc1)CO
Canonical SMILES:
OCc1ccc(c(c1)Cc1ccccc1)OC(=O)C(C)C
InChI:
InChI=1S/C18H20O3/c1-13(2)18(20)21-17-9-8-15(12-19)11-16(17)10-14-6-4-3-5-7-14/h3-9,11,13,19H,10,12H2,1-2H3
InChIKey:
BVZDLJZZOGYDGM-UHFFFAOYSA-N

Cite this record

CBID:170874 http://www.chembase.cn/molecule-170874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-4-(hydroxymethyl)phenyl 2-methylpropanoate
IUPAC Traditional name
2-benzyl-4-(hydroxymethyl)phenyl 2-methylpropanoate
Synonyms
2-Methylpropanoic Acid 4-(Hydroxymethyl)-2-(phenylmethyl)phenyl Ester
4-Hydroxymethyl-2-benzylphenyl Isobutyrate
CAS Number
1309934-15-3
PubChem SID
164226784
PubChem CID
71749176

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948040 external link Add to cart
PubChem 71749176 external link
Data Source Data ID Price
TRC
H948040 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.990828  H Acceptors
H Donor LogD (pH = 5.5) 4.1484733 
LogD (pH = 7.4) 4.1484733  Log P 4.1484733 
Molar Refractivity 82.9449 cm3 Polarizability 32.253822 Å3
Polar Surface Area 46.53 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 - H948040 external link
An impurity of Fesoterodine (F321300). A degradation product of Fesoterodine formed under stress conditions in tablet dosage forms.

REFERENCES

REFERENCES

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  • • Miyabe, K., et al.: J. Sep. Sci., 27, 853 (2004)
  • • Kapoor, N., et al.: Anal. Chim. Acta, 570, 41 (2004)
  • • Hefnawy, M., et al.: J. Pharm. Biomed. Anal., 50, 527 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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