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134234-12-1 molecular structure
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1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol

ChemBase ID: 60162
Molecular Formular: C20H25NO3
Molecular Mass: 327.4174
Monoisotopic Mass: 327.18344367
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@@H]([C@H](C)N1CCC(CC1)(O)c1ccccc1)O)O
Canonical SMILES:
Oc1ccc(cc1)[C@@H]([C@@H](N1CCC(CC1)(O)c1ccccc1)C)O
InChI:
InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1
InChIKey:
QEMSVZNTSXPFJA-HNAYVOBHSA-N

Cite this record

CBID:60162 http://www.chembase.cn/molecule-60162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
IUPAC Traditional name
traxoprodil
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
Synonyms
Traxoprodil; (1S,2S)-1-(4-hydroxy-phenyl)-2-(4-hydroxy-4-phenylpiperidino)-1-propanol; CP-101606
CP-101,606
1-[(1S,2S)-2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-4-phenylpiperidin-4-ol
CAS Number
134234-12-1
MDL Number
MFCD00926469
PubChem SID
162025903
PubChem CID
219101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 219101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.540815  H Acceptors
H Donor LogD (pH = 5.5) -0.66286975 
LogD (pH = 7.4) 1.0385036  Log P 2.0620441 
Molar Refractivity 95.1894 cm3 Polarizability 37.28923 Å3
Polar Surface Area 63.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥35 mg/mL expand Show data source
Apperance
white to tan powder expand Show data source
Optical Rotation
[α]/D +50 to +60° ( c=1, MeOH) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25-36-50 expand Show data source
Safety Statements
26-45-61 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319-H400 expand Show data source
GHS Precautionary statements
P273-P301 + P310-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C20H25NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - SML0053 external link
Biochem/physiol Actions
Traxoprodil (CP-101,606) is a potent noncompetitive antagonist of N-methyl-D-aspartate (NMDA) receptors, selective for the NR2B subunit. It has been shown to be neuroprotective in animal models of brain injury and stroke.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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