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436096-98-9 molecular structure
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3-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]propanoic acid

ChemBase ID: 13288
Molecular Formular: C11H10N2O6S
Molecular Mass: 298.2719
Monoisotopic Mass: 298.02595705
SMILES and InChIs

SMILES:
c12ccc(cc1[nH]c(=O)c(=O)[nH]2)S(=O)(=O)CCC(=O)O
Canonical SMILES:
OC(=O)CCS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
InChI:
InChI=1S/C11H10N2O6S/c14-9(15)3-4-20(18,19)6-1-2-7-8(5-6)13-11(17)10(16)12-7/h1-2,5H,3-4H2,(H,12,16)(H,13,17)(H,14,15)
InChIKey:
OZVDBHVMLBWBKC-UHFFFAOYSA-N

Cite this record

CBID:13288 http://www.chembase.cn/molecule-13288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]propanoic acid
IUPAC Traditional name
3-(2,3-dioxo-1,4-dihydroquinoxalin-6-ylsulfonyl)propanoic acid
Synonyms
3-(2,3-Dioxo-1,2,3,4-tetrahydro-quinoxaline-6-sulfonyl)-propionic acid
CAS Number
436096-98-9
MDL Number
MFCD03308111
PubChem SID
160976595
PubChem CID
729695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 729695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1391554  H Acceptors
H Donor LogD (pH = 5.5) -2.9951482 
LogD (pH = 7.4) -4.1176543  Log P -0.66089976 
Molar Refractivity 69.6398 cm3 Polarizability 26.123262 Å3
Polar Surface Area 129.64 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

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