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129540-23-4 molecular structure
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2-(2-methylphenyl)pyrrolidine

ChemBase ID: 76070
Molecular Formular: C11H15N
Molecular Mass: 161.2435
Monoisotopic Mass: 161.12044949
SMILES and InChIs

SMILES:
N1CCCC1c1ccccc1C
Canonical SMILES:
Cc1ccccc1C1CCCN1
InChI:
InChI=1S/C11H15N/c1-9-5-2-3-6-10(9)11-7-4-8-12-11/h2-3,5-6,11-12H,4,7-8H2,1H3
InChIKey:
RSXCTIINURQYGA-UHFFFAOYSA-N

Cite this record

CBID:76070 http://www.chembase.cn/molecule-76070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylphenyl)pyrrolidine
IUPAC Traditional name
2-(2-methylphenyl)pyrrolidine
Synonyms
2-(2-Methylphenyl)pyrrolidine
CAS Number
129540-23-4
MDL Number
MFCD02663451
PubChem SID
162040988
PubChem CID
3861698

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3861698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.72691876  LogD (pH = 7.4) -0.46874297 
Log P 2.5105805  Molar Refractivity 51.5584 cm3
Polarizability 20.309036 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.383 expand Show data source
Storage Warning
Irritant 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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