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1185073-53-3 molecular structure
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3-(4-methylphenoxy)pyrrolidine hydrochloride

ChemBase ID: 21082
Molecular Formular: C11H16ClNO
Molecular Mass: 213.70384
Monoisotopic Mass: 213.09204182
SMILES and InChIs

SMILES:
N1CCC(Oc2ccc(cc2)C)C1.Cl
Canonical SMILES:
Cc1ccc(cc1)OC1CNCC1.Cl
InChI:
InChI=1S/C11H15NO.ClH/c1-9-2-4-10(5-3-9)13-11-6-7-12-8-11;/h2-5,11-12H,6-8H2,1H3;1H
InChIKey:
XKVSQAPMTRDRTQ-UHFFFAOYSA-N

Cite this record

CBID:21082 http://www.chembase.cn/molecule-21082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenoxy)pyrrolidine hydrochloride
IUPAC Traditional name
3-(4-methylphenoxy)pyrrolidine hydrochloride
Synonyms
3-(4-Methylphenoxy)pyrrolidine hydrochloride
CAS Number
1185073-53-3
MDL Number
MFCD09997926
PubChem SID
160984389
PubChem CID
46735730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46735730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3180155  LogD (pH = 7.4) -0.84139746 
Log P 1.9127944  Molar Refractivity 52.8534 cm3
Polarizability 20.94512 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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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