Home > Compound List > Compound details
MFCD12177033 molecular structure
click picture or here to close

2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

ChemBase ID: 270268
Molecular Formular: C11H12N2O3
Molecular Mass: 220.22458
Monoisotopic Mass: 220.08479225
SMILES and InChIs

SMILES:
N1C(=O)C(Nc2c1cc(C(=O)O)cc2)CC
Canonical SMILES:
CCC1Nc2ccc(cc2NC1=O)C(=O)O
InChI:
InChI=1S/C11H12N2O3/c1-2-7-10(14)13-9-5-6(11(15)16)3-4-8(9)12-7/h3-5,7,12H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey:
RSQRDVPENVGBIX-UHFFFAOYSA-N

Cite this record

CBID:270268 http://www.chembase.cn/molecule-270268.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
IUPAC Traditional name
2-ethyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
Synonyms
2-ethyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
MDL Number
MFCD12177033
PubChem SID
164326178
PubChem CID
43470453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69062 external link Add to cart Please log in.
Data Source Data ID
PubChem 43470453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5624905  H Acceptors
H Donor LogD (pH = 5.5) 0.14994684 
LogD (pH = 7.4) -1.6238521  Log P 1.1339328 
Molar Refractivity 60.8298 cm3 Polarizability 21.679146 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
250 - 252°C expand Show data source
Hydrophobicity(logP)
1.655 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle