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139290-65-6 molecular structure
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(R)-(2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol

ChemBase ID: 154882
Molecular Formular: C22H28FNO3
Molecular Mass: 373.4610232
Monoisotopic Mass: 373.20532198
SMILES and InChIs

SMILES:
COc1cccc(c1OC)[C@@H](C1CCN(CC1)CCc1ccc(cc1)F)O
Canonical SMILES:
COc1cccc(c1OC)[C@@H](C1CCN(CC1)CCc1ccc(cc1)F)O
InChI:
InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
InChIKey:
HXTGXYRHXAGCFP-OAQYLSRUSA-N

Cite this record

CBID:154882 http://www.chembase.cn/molecule-154882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(R)-(2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol
IUPAC Traditional name
volinanserin
Synonyms
(R)-(+)-a-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-pipidinemethanol
Volinanserin
M100907
CAS Number
139290-65-6
MDL Number
MFCD00909060
PubChem SID
162249020
PubChem CID
5311271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M3324 external link Add to cart Please log in.
Data Source Data ID
PubChem 5311271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.946017  H Acceptors
H Donor LogD (pH = 5.5) 0.538078 
LogD (pH = 7.4) 2.2298386  Log P 3.5935638 
Molar Refractivity 105.3236 cm3 Polarizability 40.676834 Å3
Polar Surface Area 41.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥20 mg/mL expand Show data source
Apperance
off-white to light brown powder expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
50 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C22H28FNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M3324 external link
Biochem/physiol Actions
M100907 is a selective 5-HT2A Antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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