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21767-15-7 molecular structure
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3-phenoxypyrrolidine hydrochloride

ChemBase ID: 21029
Molecular Formular: C10H14ClNO
Molecular Mass: 199.67726
Monoisotopic Mass: 199.07639175
SMILES and InChIs

SMILES:
N1CCC(Oc2ccccc2)C1.Cl
Canonical SMILES:
C1NCC(C1)Oc1ccccc1.Cl
InChI:
InChI=1S/C10H13NO.ClH/c1-2-4-9(5-3-1)12-10-6-7-11-8-10;/h1-5,10-11H,6-8H2;1H
InChIKey:
NHLZTNBPPGIUMZ-UHFFFAOYSA-N

Cite this record

CBID:21029 http://www.chembase.cn/molecule-21029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenoxypyrrolidine hydrochloride
IUPAC Traditional name
3-phenoxypyrrolidine hydrochloride
Synonyms
3-Phenoxypyrrolidine hydrochloride
CAS Number
21767-15-7
MDL Number
MFCD09879231
PubChem SID
160984336
PubChem CID
45075475

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 45075475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8310982  LogD (pH = 7.4) -1.3459517 
Log P 1.399373  Molar Refractivity 47.8122 cm3
Polarizability 19.179514 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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