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1220033-11-3 molecular structure
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3-[(2,4-dichlorophenyl)methoxy]pyrrolidine hydrochloride

ChemBase ID: 47132
Molecular Formular: C11H14Cl3NO
Molecular Mass: 282.59396
Monoisotopic Mass: 281.01409711
SMILES and InChIs

SMILES:
c1(c(COC2CCNC2)ccc(c1)Cl)Cl.Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)COC1CNCC1.Cl
InChI:
InChI=1S/C11H13Cl2NO.ClH/c12-9-2-1-8(11(13)5-9)7-15-10-3-4-14-6-10;/h1-2,5,10,14H,3-4,6-7H2;1H
InChIKey:
GGNMWLWPDGQZSC-UHFFFAOYSA-N

Cite this record

CBID:47132 http://www.chembase.cn/molecule-47132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2,4-dichlorophenyl)methoxy]pyrrolidine hydrochloride
IUPAC Traditional name
3-[(2,4-dichlorophenyl)methoxy]pyrrolidine hydrochloride
Synonyms
3-[(2,4-Dichlorobenzyl)oxy]pyrrolidine hydrochloride
3-((2,4-Dichlorobenzyl)oxy)pyrrolidine hydrochloride
CAS Number
1220033-11-3
MDL Number
MFCD13561014
PubChem SID
162051895
PubChem CID
56831018

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56831018 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.59324735  LogD (pH = 7.4) -0.21190792 
Log P 2.6409104  Molar Refractivity 62.5257 cm3
Polarizability 24.779247 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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