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124937-51-5 molecular structure
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2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

ChemBase ID: 178586
Molecular Formular: C22H31NO
Molecular Mass: 325.48764
Monoisotopic Mass: 325.24056462
SMILES and InChIs

SMILES:
c1cc(cc(c1O)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)C
Canonical SMILES:
Cc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O
InChI:
InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1
InChIKey:
OOGJQPCLVADCPB-HXUWFJFHSA-N

Cite this record

CBID:178586 http://www.chembase.cn/molecule-178586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
IUPAC Traditional name
(+)-tolterodine
Synonyms
2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol
(R)-(+)-N,N-Diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropylamine
(R)-Tolterodine
Kabi 2234
PNU 200583
Tolterodine
R-(+)-Tolterodine
CAS Number
124937-51-5
PubChem SID
164234496
PubChem CID
443879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T535795 external link Add to cart
PubChem 443879 external link
Data Source Data ID Price
TRC
T535795 external link Add to cart Please log in.
Data Source Data ID
PubChem 443879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.279249  H Acceptors
H Donor LogD (pH = 5.5) 2.3333476 
LogD (pH = 7.4) 2.7616951  Log P 5.116409 
Molar Refractivity 103.9572 cm3 Polarizability 40.39475 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Pale Yellow Gel 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 - T535795 external link
A muscarinic receptor antagonist. Used in the treatment of urinary incontinence.

REFERENCES

REFERENCES

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  • • Nilvebrant, L., et al.: Life Sci., 60, 1129 (1997)
  • • Nilvebrant, L., et al.: Eur. J. Pharmacol., 327, 195 (1997)
  • • Brynne, N., et al.: Int. J. Clin. Pharmacol. Ther., 35, 287 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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