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106551-76-2 molecular structure
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2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

ChemBase ID: 60742
Molecular Formular: C10H9NO4
Molecular Mass: 207.18276
Monoisotopic Mass: 207.05315777
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c2c(c1)C(=O)CCC2)C(=O)O
Canonical SMILES:
O=C1CCCc2c1cc(C(=O)O)c(=O)[nH]2
InChI:
InChI=1S/C10H9NO4/c12-8-3-1-2-7-5(8)4-6(10(14)15)9(13)11-7/h4H,1-3H2,(H,11,13)(H,14,15)
InChIKey:
PTCQJJXCYVJSNQ-UHFFFAOYSA-N

Cite this record

CBID:60742 http://www.chembase.cn/molecule-60742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
IUPAC Traditional name
2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
Synonyms
2,5-Dioxo-1,2,5,6,7,8-hexahydro-quinoline-3-carboxylic acid
2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylic acid
2,5-Dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CAS Number
106551-76-2
MDL Number
MFCD11043007
MFCD03423969
PubChem SID
162026483
PubChem CID
13535385

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8059103  H Acceptors
H Donor LogD (pH = 5.5) -1.810868 
LogD (pH = 7.4) -3.3741596  Log P -0.114379235 
Molar Refractivity 52.2367 cm3 Polarizability 19.121826 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
289 - 291°C expand Show data source
Partition Coefficient
0.241 expand Show data source
Hydrophobicity(logP)
-0.152 expand Show data source
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
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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