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146998-34-7 molecular structure
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1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine

ChemBase ID: 129339
Molecular Formular: C21H24N2O2
Molecular Mass: 336.42746
Monoisotopic Mass: 336.18377802
SMILES and InChIs

SMILES:
C1CN(CCN1C1Cc2ccccc2C1)c1c2c(ccc1)OCCO2
Canonical SMILES:
C1COc2c(O1)cccc2N1CCN(CC1)C1Cc2c(C1)cccc2
InChI:
InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2
InChIKey:
QJPPEMXOOWNICQ-UHFFFAOYSA-N

Cite this record

CBID:129339 http://www.chembase.cn/molecule-129339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
IUPAC Traditional name
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
Synonyms
S-15535
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1h-inden-2-yl)-piperazine
S15535
CAS Number
146998-34-7
MDL Number
MFCD00911672
PubChem SID
162223633
PubChem CID
132787
CHEMBL
49247
IUPHAR ligand ID
26
Wikipedia Title
S-15535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S5321 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8368582  LogD (pH = 7.4) 2.608632 
Log P 3.5543318  Molar Refractivity 99.8415 cm3
Polarizability 38.179844 Å3 Polar Surface Area 24.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ~6 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
white solid 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
Personal Protective Equipment
Eyeshields, Gloves 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)
C21H24N2O2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S5321 external link
Biochem/physiol Actions
Potent, orally active, partial 5-HT1A receptor agonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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