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1280786-96-0 molecular structure
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1-[(4-bromophenyl)(phenyl)methyl]pyrrolidine

ChemBase ID: 290642
Molecular Formular: C17H18BrN
Molecular Mass: 316.23552
Monoisotopic Mass: 315.06226158
SMILES and InChIs

SMILES:
Brc1ccc(C(N2CCCC2)c2ccccc2)cc1
Canonical SMILES:
Brc1ccc(cc1)C(c1ccccc1)N1CCCC1
InChI:
InChI=1S/C17H18BrN/c18-16-10-8-15(9-11-16)17(19-12-4-5-13-19)14-6-2-1-3-7-14/h1-3,6-11,17H,4-5,12-13H2
InChIKey:
DFLJXKKHZUELSW-UHFFFAOYSA-N

Cite this record

CBID:290642 http://www.chembase.cn/molecule-290642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-bromophenyl)(phenyl)methyl]pyrrolidine
IUPAC Traditional name
1-[(4-bromophenyl)(phenyl)methyl]pyrrolidine
Synonyms
1-((4-Bromophenyl)(phenyl)methyl)pyrrolidine
CAS Number
1280786-96-0
PubChem SID
180676173
PubChem CID
53217465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229910 Please log in.
Data Source Data ID
PubChem 53217465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5973575  LogD (pH = 7.4) 4.327935 
Log P 4.8734326  Molar Refractivity 84.0473 cm3
Polarizability 32.569668 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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