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462068-46-8 molecular structure
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4-oxo-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butanoic acid

ChemBase ID: 11437
Molecular Formular: C12H12N2O4
Molecular Mass: 248.23468
Monoisotopic Mass: 248.07970687
SMILES and InChIs

SMILES:
N1(c2c(NC(=O)C1)cccc2)C(=O)CCC(=O)O
Canonical SMILES:
O=C1Nc2ccccc2N(C1)C(=O)CCC(=O)O
InChI:
InChI=1S/C12H12N2O4/c15-10-7-14(11(16)5-6-12(17)18)9-4-2-1-3-8(9)13-10/h1-4H,5-7H2,(H,13,15)(H,17,18)
InChIKey:
IIOKITZBLHGWJG-UHFFFAOYSA-N

Cite this record

CBID:11437 http://www.chembase.cn/molecule-11437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butanoic acid
IUPAC Traditional name
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
Synonyms
4-Oxo-4-(3-oxo-3,4-dihydro-2H-quinoxalin-1-yl)-butyric acid
4-oxo-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butanoic acid
CAS Number
462068-46-8
MDL Number
MFCD02737889
PubChem SID
160974744
PubChem CID
3146205

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3146205 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.9274924  H Acceptors
H Donor LogD (pH = 5.5) -1.7402833 
LogD (pH = 7.4) -3.3602512  Log P -0.1610756 
Molar Refractivity 63.2341 cm3 Polarizability 23.651478 Å3
Polar Surface Area 86.71 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181 - 183°C expand Show data source
Hydrophobicity(logP)
0.422 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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