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54904-03-9 molecular structure
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5-bromo-N-phenylpyridin-2-amine

ChemBase ID: 49668
Molecular Formular: C11H9BrN2
Molecular Mass: 249.10656
Monoisotopic Mass: 247.9949103
SMILES and InChIs

SMILES:
n1c(Nc2ccccc2)ccc(c1)Br
Canonical SMILES:
Brc1ccc(nc1)Nc1ccccc1
InChI:
InChI=1S/C11H9BrN2/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,(H,13,14)
InChIKey:
FRTSINXUXVKBNF-UHFFFAOYSA-N

Cite this record

CBID:49668 http://www.chembase.cn/molecule-49668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-phenylpyridin-2-amine
IUPAC Traditional name
5-bromo-N-phenylpyridin-2-amine
Synonyms
5-Bromo-N-phenyl-2-pyridinamine
CAS Number
54904-03-9
MDL Number
MFCD12546457
PubChem SID
162054431
PubChem CID
13314041

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 13314041 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.877861  H Acceptors
H Donor LogD (pH = 5.5) 3.5533414 
LogD (pH = 7.4) 3.5586412  Log P 3.5587094 
Molar Refractivity 60.3236 cm3 Polarizability 22.88665 Å3
Polar Surface Area 24.92 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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