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64500-54-5 molecular structure
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2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

ChemBase ID: 14656
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
c12c([nH]c(=O)c(c1)C(=O)O)CCCC2
Canonical SMILES:
OC(=O)c1cc2CCCCc2[nH]c1=O
InChI:
InChI=1S/C10H11NO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKey:
AUVZLBBKIYHBIO-UHFFFAOYSA-N

Cite this record

CBID:14656 http://www.chembase.cn/molecule-14656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
IUPAC Traditional name
2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
Synonyms
2-Oxo-1,2,5,6,7,8-hexahydro-quinoline-3-carboxylic acid
2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CAS Number
64500-54-5
MDL Number
MFCD01929569
MFCD20502960
PubChem SID
160977963
PubChem CID
647149

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1032867  H Acceptors
H Donor LogD (pH = 5.5) -0.8577024 
LogD (pH = 7.4) -2.5439844  Log P 0.5529041 
Molar Refractivity 51.5435 cm3 Polarizability 18.980392 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.128 expand Show data source
Hydrophobicity(logP)
1.142 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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