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MFCD21605759 molecular structure
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3-[(3,5-dimethoxyphenyl)methyl]pyrrolidine hydrochloride

ChemBase ID: 50185
Molecular Formular: C13H20ClNO2
Molecular Mass: 257.7564
Monoisotopic Mass: 257.11825657
SMILES and InChIs

SMILES:
c1(cc(cc(c1)OC)OC)CC1CNCC1.Cl
Canonical SMILES:
COc1cc(CC2CNCC2)cc(c1)OC.Cl
InChI:
InChI=1S/C13H19NO2.ClH/c1-15-12-6-11(7-13(8-12)16-2)5-10-3-4-14-9-10;/h6-8,10,14H,3-5,9H2,1-2H3;1H
InChIKey:
LUENPISBFXCPJH-UHFFFAOYSA-N

Cite this record

CBID:50185 http://www.chembase.cn/molecule-50185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,5-dimethoxyphenyl)methyl]pyrrolidine hydrochloride
IUPAC Traditional name
3-[(3,5-dimethoxyphenyl)methyl]pyrrolidine hydrochloride
Synonyms
3-(3,5-Dimethoxybenzyl)pyrrolidine hydrochloride
MDL Number
MFCD21605759
PubChem SID
162054948
PubChem CID
71299295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053676 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 30.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -1.3993237 
LogD (pH = 7.4) -1.2787464  Log P 1.8409219 
Molar Refractivity 64.3284 cm3 Polarizability 25.291769 Å3

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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