Home > Compound List > Compound details
874834-02-3 molecular structure
click picture or here to close

methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoate

ChemBase ID: 44108
Molecular Formular: C15H12N2O3S
Molecular Mass: 300.33238
Monoisotopic Mass: 300.05686325
SMILES and InChIs

SMILES:
c12c(nsn1)ccc(c2)COc1ccc(C(=O)OC)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)OCc1ccc2c(c1)nsn2
InChI:
InChI=1S/C15H12N2O3S/c1-19-15(18)11-3-5-12(6-4-11)20-9-10-2-7-13-14(8-10)17-21-16-13/h2-8H,9H2,1H3
InChIKey:
PIQFQUMKPPAICL-UHFFFAOYSA-N

Cite this record

CBID:44108 http://www.chembase.cn/molecule-44108.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoate
IUPAC Traditional name
methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoate
Synonyms
methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzenecarboxylate
Methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)-benzenecarboxylate
Methyl 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzoate
CAS Number
874834-02-3
MDL Number
MFCD06808681
PubChem SID
162048871
PubChem CID
18526210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6871536  LogD (pH = 7.4) 3.6871536 
Log P 3.6871536  Molar Refractivity 79.6415 cm3
Polarizability 31.320839 Å3 Polar Surface Area 61.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135 - 137 °C expand Show data source
135-137°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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