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157915-68-9 molecular structure
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2-aminoquinoline-4-carboxylic acid

ChemBase ID: 17207
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
c12c(nc(cc1C(=O)O)N)cccc2
Canonical SMILES:
Nc1nc2ccccc2c(c1)C(=O)O
InChI:
InChI=1S/C10H8N2O2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H2,11,12)(H,13,14)
InChIKey:
CZCNNACKTTUWQA-UHFFFAOYSA-N

Cite this record

CBID:17207 http://www.chembase.cn/molecule-17207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminoquinoline-4-carboxylic acid
IUPAC Traditional name
2-aminoquinoline-4-carboxylic acid
Synonyms
2-aminoquinoline-4-carboxylic acid
2-Amino-quinoline-4-carboxylic acid
CAS Number
157915-68-9
MDL Number
MFCD07186432
PubChem SID
160980514
PubChem CID
3159677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.564099  H Acceptors
H Donor LogD (pH = 5.5) 0.3217155 
LogD (pH = 7.4) -1.3993387  Log P 1.1409905 
Molar Refractivity 52.2494 cm3 Polarizability 20.4047 Å3
Polar Surface Area 76.21 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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