Home > Compound List > Compound details
52507-57-0 molecular structure
click picture or here to close

7-methoxy-4-methylquinoline-2-thiol

ChemBase ID: 229989
Molecular Formular: C11H11NOS
Molecular Mass: 205.27614
Monoisotopic Mass: 205.05613498
SMILES and InChIs

SMILES:
c12nc(cc(c1ccc(c2)OC)C)S
Canonical SMILES:
COc1ccc2c(c1)nc(cc2C)S
InChI:
InChI=1S/C11H11NOS/c1-7-5-11(14)12-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3,(H,12,14)
InChIKey:
QJNQZUVUCGOPFS-UHFFFAOYSA-N

Cite this record

CBID:229989 http://www.chembase.cn/molecule-229989.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-4-methylquinoline-2-thiol
IUPAC Traditional name
7-methoxy-4-methylquinoline-2-thiol
Synonyms
7-Methoxy-4-methyl-quinoline-2-thiol
2-Mercapto-7-methoxy-4-methylquinoline
2-巯基-7-甲氧基-4-甲基喹啉
CAS Number
52507-57-0
MDL Number
MFCD00705021
PubChem SID
164285899
PubChem CID
676907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 676907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.0004225  H Acceptors
H Donor LogD (pH = 5.5) 3.1729913 
LogD (pH = 7.4) 3.0811424  Log P 3.1743152 
Molar Refractivity 59.807 cm3 Polarizability 24.313778 Å3
Polar Surface Area 22.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
233-235°C expand Show data source
Hydrophobicity(logP)
3.661 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
96% 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