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62506-76-7 molecular structure
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2-(4-methylphenyl)pyrrolidine

ChemBase ID: 19372
Molecular Formular: C11H15N
Molecular Mass: 161.2435
Monoisotopic Mass: 161.12044949
SMILES and InChIs

SMILES:
N1C(c2ccc(cc2)C)CCC1
Canonical SMILES:
Cc1ccc(cc1)C1CCCN1
InChI:
InChI=1S/C11H15N/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h4-7,11-12H,2-3,8H2,1H3
InChIKey:
TXFISDWSKUHPET-UHFFFAOYSA-N

Cite this record

CBID:19372 http://www.chembase.cn/molecule-19372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylphenyl)pyrrolidine
IUPAC Traditional name
2-(4-methylphenyl)pyrrolidine
Synonyms
2-(4-Methylphenyl)pyrrolidine
CAS Number
62506-76-7
MDL Number
MFCD02663452
PubChem SID
160982679
PubChem CID
3563134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3563134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7269862  LogD (pH = 7.4) -0.47170845 
Log P 2.5105805  Molar Refractivity 51.5584 cm3
Polarizability 20.308739 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)
2.433 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
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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