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3680-41-9 molecular structure
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1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

ChemBase ID: 311771
Molecular Formular: C13H18BrNO2
Molecular Mass: 300.19152
Monoisotopic Mass: 299.05209082
SMILES and InChIs

SMILES:
N1(CC(COc2c(Br)cccc2)O)CCCC1
Canonical SMILES:
OC(CN1CCCC1)COc1ccccc1Br
InChI:
InChI=1S/C13H18BrNO2/c14-12-5-1-2-6-13(12)17-10-11(16)9-15-7-3-4-8-15/h1-2,5-6,11,16H,3-4,7-10H2
InChIKey:
ZPUOKDVHZIOSSX-UHFFFAOYSA-N

Cite this record

CBID:311771 http://www.chembase.cn/molecule-311771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
IUPAC Traditional name
1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
Synonyms
1-(2-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CAS Number
3680-41-9
MDL Number
MFCD03706127

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.75339246  LogD (pH = 7.4) 0.8947668 
Log P 2.3784342  Molar Refractivity 71.6666 cm3
Polarizability 28.081291 Å3 Polar Surface Area 32.7 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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