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851789-43-0 molecular structure
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2-(3-hydroxy-1-phenylpropyl)-4-methylphenol

ChemBase ID: 170880
Molecular Formular: C16H18O2
Molecular Mass: 242.31292
Monoisotopic Mass: 242.13067982
SMILES and InChIs

SMILES:
c1cc(cc(c1O)C(CCO)c1ccccc1)C
Canonical SMILES:
OCCC(c1cc(C)ccc1O)c1ccccc1
InChI:
InChI=1S/C16H18O2/c1-12-7-8-16(18)15(11-12)14(9-10-17)13-5-3-2-4-6-13/h2-8,11,14,17-18H,9-10H2,1H3
InChIKey:
MJPIYYRDVSLOME-UHFFFAOYSA-N

Cite this record

CBID:170880 http://www.chembase.cn/molecule-170880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-hydroxy-1-phenylpropyl)-4-methylphenol
IUPAC Traditional name
2-(3-hydroxy-1-phenylpropyl)-4-methylphenol
Synonyms
2-(3-Hydroxy-1-phenylpropyl)-4-methylphenol
3-(2-Hydroxy-5-methylphenyl)-3-phenylpropanol
2-Hydroxy-5-methyl-γ-phenylbenzenepropanol(Tolterodine Impurity)
CAS Number
851789-43-0
PubChem SID
164226790
PubChem CID
11481905

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948185 external link Add to cart
PubChem 11481905 external link
Data Source Data ID Price
TRC
H948185 external link Add to cart Please log in.
Data Source Data ID
PubChem 11481905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.608264  H Acceptors
H Donor LogD (pH = 5.5) 3.5698018 
LogD (pH = 7.4) 3.5695376  Log P 3.5698051 
Molar Refractivity 73.8956 cm3 Polarizability 28.37336 Å3
Polar Surface Area 40.46 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
Apperance
White Solid expand Show data source
Melting Point
118-120°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948185 external link
Tolterodine (T535800) impurity. Used in the efficient synthesis of Tolterodine.

REFERENCES

REFERENCES

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  • • Gillberg, P., et al.: Eur. J. Pharmacol., 349, 285 (1998)
  • • Hirose, H., et al.: Eur. J. Pharmacol., 452, 245 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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