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65148-10-9 molecular structure
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6-bromoquinoline-2-carboxylic acid

ChemBase ID: 293793
Molecular Formular: C10H6BrNO2
Molecular Mass: 252.06414
Monoisotopic Mass: 250.95819044
SMILES and InChIs

SMILES:
OC(=O)c1nc2c(cc1)cc(Br)cc2
Canonical SMILES:
Brc1ccc2c(c1)ccc(n2)C(=O)O
InChI:
InChI=1S/C10H6BrNO2/c11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14/h1-5H,(H,13,14)
InChIKey:
UQGCFISFRKCLOL-UHFFFAOYSA-N

Cite this record

CBID:293793 http://www.chembase.cn/molecule-293793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromoquinoline-2-carboxylic acid
IUPAC Traditional name
6-bromoquinoline-2-carboxylic acid
Synonyms
6-Bromoquinoline-2-carboxylic acid
CAS Number
65148-10-9
MDL Number
MFCD09834121
PubChem SID
180679324
PubChem CID
12386208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12386208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.89620423  H Acceptors
H Donor LogD (pH = 5.5) 1.1058486 
LogD (pH = 7.4) -0.3734977  Log P 2.9430864 
Molar Refractivity 54.4863 cm3 Polarizability 22.052118 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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