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53472-18-7 molecular structure
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5-bromoquinolin-8-amine

ChemBase ID: 114900
Molecular Formular: C9H7BrN2
Molecular Mass: 223.06928
Monoisotopic Mass: 221.97926023
SMILES and InChIs

SMILES:
c12c(nccc2)c(ccc1Br)N
Canonical SMILES:
Brc1ccc(c2c1cccn2)N
InChI:
InChI=1S/C9H7BrN2/c10-7-3-4-8(11)9-6(7)2-1-5-12-9/h1-5H,11H2
InChIKey:
GEABITRRZOHARP-UHFFFAOYSA-N

Cite this record

CBID:114900 http://www.chembase.cn/molecule-114900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromoquinolin-8-amine
IUPAC Traditional name
5-bromoquinolin-8-amine
Synonyms
5-Bromoquinolin-8-amine
5-bromo-8-quinolinamine
CAS Number
53472-18-7
MDL Number
MFCD01571832
PubChem SID
162101085
PubChem CID
613829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 613829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.656301  H Acceptors
H Donor LogD (pH = 5.5) 2.067403 
LogD (pH = 7.4) 2.0706851  Log P 2.070727 
Molar Refractivity 52.3025 cm3 Polarizability 20.771671 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.23 expand Show data source
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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