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103857-96-1 molecular structure
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2-(2-methoxyphenyl)pyrrolidine

ChemBase ID: 50878
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
c1(C2NCCC2)c(OC)cccc1
Canonical SMILES:
COc1ccccc1C1CCCN1
InChI:
InChI=1S/C11H15NO/c1-13-11-7-3-2-5-9(11)10-6-4-8-12-10/h2-3,5,7,10,12H,4,6,8H2,1H3
InChIKey:
DSRDQQWHCNKVAV-UHFFFAOYSA-N

Cite this record

CBID:50878 http://www.chembase.cn/molecule-50878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methoxyphenyl)pyrrolidine
IUPAC Traditional name
2-(2-methoxyphenyl)pyrrolidine
Synonyms
2-(2-methoxyphenyl)pyrrolidine
2-(2-Methoxy-phenyl)-pyrrolidine
CAS Number
103857-96-1
MDL Number
MFCD02663408
PubChem SID
162055641
PubChem CID
3613985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3613985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.38118  LogD (pH = 7.4) -0.7040721 
Log P 1.8394879  Molar Refractivity 52.9804 cm3
Polarizability 21.020346 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.853 expand Show data source
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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