Home > Compound List > Compound details
436088-60-7 molecular structure
click picture or here to close

5-oxo-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)pentanoic acid

ChemBase ID: 11517
Molecular Formular: C13H14N2O4
Molecular Mass: 262.26126
Monoisotopic Mass: 262.09535694
SMILES and InChIs

SMILES:
N1(c2c(NC(=O)C1)cccc2)C(=O)CCCC(=O)O
Canonical SMILES:
O=C1Nc2ccccc2N(C1)C(=O)CCCC(=O)O
InChI:
InChI=1S/C13H14N2O4/c16-11-8-15(12(17)6-3-7-13(18)19)10-5-2-1-4-9(10)14-11/h1-2,4-5H,3,6-8H2,(H,14,16)(H,18,19)
InChIKey:
PYBOGZOEUKPEOT-UHFFFAOYSA-N

Cite this record

CBID:11517 http://www.chembase.cn/molecule-11517.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-oxo-5-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)pentanoic acid
IUPAC Traditional name
5-oxo-5-(3-oxo-2,4-dihydroquinoxalin-1-yl)pentanoic acid
Synonyms
5-Oxo-5-(3-oxo-3,4-dihydro-2H-quinoxalin-1-yl)-pentanoic acid
CAS Number
436088-60-7
MDL Number
MFCD03043316
PubChem SID
160974824
PubChem CID
644699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008472 external link Add to cart Please log in.
Data Source Data ID
PubChem 644699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.960475  H Acceptors
H Donor LogD (pH = 5.5) -1.2639713 
LogD (pH = 7.4) -2.897812  Log P 0.28349304 
Molar Refractivity 67.8351 cm3 Polarizability 25.476578 Å3
Polar Surface Area 86.71 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

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