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931398-72-0 molecular structure
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2-[(1-benzyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)formamido]acetic acid

ChemBase ID: 312832
Molecular Formular: C19H16N2O5
Molecular Mass: 352.34074
Monoisotopic Mass: 352.10592162
SMILES and InChIs

SMILES:
C(=O)(CNC(=O)c1c(=O)n(c2c(c1O)cccc2)Cc1ccccc1)O
Canonical SMILES:
OC(=O)CNC(=O)c1c(O)c2ccccc2n(c1=O)Cc1ccccc1
InChI:
InChI=1S/C19H16N2O5/c22-15(23)10-20-18(25)16-17(24)13-8-4-5-9-14(13)21(19(16)26)11-12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H,20,25)(H,22,23)
InChIKey:
CAOSCCRYLYQBES-UHFFFAOYSA-N

Cite this record

CBID:312832 http://www.chembase.cn/molecule-312832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1-benzyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)formamido]acetic acid
IUPAC Traditional name
[(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)formamido]acetic acid
Synonyms
IOX2
CAS Number
931398-72-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S2919 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3252532  H Acceptors
H Donor LogD (pH = 5.5) -1.5259072 
LogD (pH = 7.4) -4.3318567  Log P 0.91409445 
Molar Refractivity 93.7778 cm3 Polarizability 35.479855 Å3
Polar Surface Area 106.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
HIF expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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