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23210-58-4 molecular structure
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4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol

ChemBase ID: 127792
Molecular Formular: C21H27NO2
Molecular Mass: 325.44458
Monoisotopic Mass: 325.20417911
SMILES and InChIs

SMILES:
OC(c1ccc(O)cc1)C(N1CCC(CC1)Cc1ccccc1)C
Canonical SMILES:
Oc1ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O
InChI:
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3
InChIKey:
UYNVMODNBIQBMV-UHFFFAOYSA-N

Cite this record

CBID:127792 http://www.chembase.cn/molecule-127792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
IUPAC Traditional name
ifenprodil
Synonyms
Ifenprodil
α-(4-Hydroxyphenyl)-β-methyl-4-(phenylmethyl)-1-piperidineethanol (2R,3R)-2,3-Dihydroxybutanedioate
Ifenprodil L-(+)-Tartrate
RC-61-91
Cerocral
Dilvax
Vadilex
Ifenprodil Hemitartrate
CAS Number
23210-58-4
PubChem SID
162222110
PubChem CID
3689
ATC CODE
C04AX28
CHEMBL
113830
Chemspider ID
3561
KEGG ID
D08064
Wikipedia Title
Ifenprodil

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
I258000 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.66631  H Acceptors
H Donor LogD (pH = 5.5) 0.82022184 
LogD (pH = 7.4) 2.3004246  Log P 3.5710015 
Molar Refractivity 98.3495 cm3 Polarizability 38.463696 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
165-169°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

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - I258000 external link
Vasodilator (cerebral and peripheral).

REFERENCES

REFERENCES

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  • • Carron, C., et al.: Arzneim.-Forsch., 21, 1992 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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