Home > Compound List > Compound details
151606-29-0 molecular structure
click picture or here to close

2-{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid

ChemBase ID: 158633
Molecular Formular: C19H18N2O5S
Molecular Mass: 386.42162
Monoisotopic Mass: 386.09364269
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1nc(cc2)C)OCC(=O)O
Canonical SMILES:
OC(=O)COc1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(c1)ccc(n2)C
InChI:
InChI=1S/C19H18N2O5S/c1-12-3-7-16(8-4-12)27(24,25)21-17-10-15(26-11-18(22)23)9-14-6-5-13(2)20-19(14)17/h3-10,21H,11H2,1-2H3,(H,22,23)
InChIKey:
CGNKOBNGEFZRQU-UHFFFAOYSA-N

Cite this record

CBID:158633 http://www.chembase.cn/molecule-158633.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid
IUPAC Traditional name
{[2-methyl-8-(4-methylbenzenesulfonamido)quinolin-6-yl]oxy}acetic acid
Synonyms
Zinquin
CAS Number
151606-29-0
MDL Number
MFCD03452711
PubChem SID
162252769
PubChem CID
132933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Z2376 external link Add to cart Please log in.
Data Source Data ID
PubChem 132933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8351288  H Acceptors
H Donor LogD (pH = 5.5) 0.05157385 
LogD (pH = 7.4) -1.3222798  Log P 1.0168362 
Molar Refractivity 98.992 cm3 Polarizability 40.208652 Å3
Polar Surface Area 105.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
methanol: soluble expand Show data source
Apperance
off-white solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C19H18N2O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Z2376 external link
Biochem/physiol Actions
Used to detect zinc in cells by UV fluorescence.
Other Notes
Free acid or salt as available

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