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27408-84-0 molecular structure
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2-phenyl-2,3-dihydro-1H-isoindol-1-imine hydrobromide

ChemBase ID: 229548
Molecular Formular: C14H13BrN2
Molecular Mass: 289.17042
Monoisotopic Mass: 288.02621043
SMILES and InChIs

SMILES:
N1(C(=N)c2c(C1)cccc2)c1ccccc1.Br
Canonical SMILES:
N=C1N(Cc2c1cccc2)c1ccccc1.Br
InChI:
InChI=1S/C14H12N2.BrH/c15-14-13-9-5-4-6-11(13)10-16(14)12-7-2-1-3-8-12;/h1-9,15H,10H2;1H
InChIKey:
HZCHXAVYCPWNAF-UHFFFAOYSA-N

Cite this record

CBID:229548 http://www.chembase.cn/molecule-229548.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-2,3-dihydro-1H-isoindol-1-imine hydrobromide
IUPAC Traditional name
2-phenyl-3H-isoindol-1-imine hydrobromide
Synonyms
2-phenylisoindolin-1-imine hydrobromide
CAS Number
27408-84-0
MDL Number
MFCD08447140
PubChem SID
164285458
PubChem CID
20847965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02292 external link Add to cart Please log in.
Data Source Data ID
PubChem 20847965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.376505  H Acceptors
H Donor LogD (pH = 5.5) 1.287973 
LogD (pH = 7.4) 2.7477  Log P 2.999952 
Molar Refractivity 76.8529 cm3 Polarizability 24.762577 Å3
Polar Surface Area 27.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source
Salt Data
HBr expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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