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1057217-63-6 molecular structure
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7-bromoquinoline-2-carboxylic acid

ChemBase ID: 70996
Molecular Formular: C10H6BrNO2
Molecular Mass: 252.06414
Monoisotopic Mass: 250.95819044
SMILES and InChIs

SMILES:
n1c(ccc2ccc(cc12)Br)C(=O)O
Canonical SMILES:
Brc1ccc2c(c1)nc(cc2)C(=O)O
InChI:
InChI=1S/C10H6BrNO2/c11-7-3-1-6-2-4-8(10(13)14)12-9(6)5-7/h1-5H,(H,13,14)
InChIKey:
PLRDUYBIGUGOKD-UHFFFAOYSA-N

Cite this record

CBID:70996 http://www.chembase.cn/molecule-70996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromoquinoline-2-carboxylic acid
IUPAC Traditional name
7-bromoquinoline-2-carboxylic acid
Synonyms
7-Bromoquinoline-2-carboxylic acid
CAS Number
1057217-63-6
MDL Number
MFCD11108693
PubChem SID
162036704
PubChem CID
33746352

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9486813  H Acceptors
H Donor LogD (pH = 5.5) 1.1150457 
LogD (pH = 7.4) -0.36823538  Log P 2.9430864 
Molar Refractivity 54.4863 cm3 Polarizability 22.052454 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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