Home > Compound List > Compound details
688356-75-4 molecular structure
click picture or here to close

methyl 4-(methylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

ChemBase ID: 64449
Molecular Formular: C10H10N2O2S
Molecular Mass: 222.2636
Monoisotopic Mass: 222.04629857
SMILES and InChIs

SMILES:
c12c([nH]c(c1)C(=O)OC)nccc2SC
Canonical SMILES:
COC(=O)c1cc2c([nH]1)nccc2SC
InChI:
InChI=1S/C10H10N2O2S/c1-14-10(13)7-5-6-8(15-2)3-4-11-9(6)12-7/h3-5H,1-2H3,(H,11,12)
InChIKey:
WZLRAIPOSYOHQG-UHFFFAOYSA-N

Cite this record

CBID:64449 http://www.chembase.cn/molecule-64449.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(methylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Traditional name
methyl 4-(methylsulfanyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Synonyms
Methyl 4-methylsulfanyl-7-azaindole-2-carboxylate
CAS Number
688356-75-4
MDL Number
MFCD10699208
PubChem SID
162030188
PubChem CID
37818560

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069776 external link Add to cart Please log in.
Data Source Data ID
PubChem 37818560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.0683155  H Acceptors
H Donor LogD (pH = 5.5) 1.7430881 
LogD (pH = 7.4) 1.7719918  Log P 1.7734927 
Molar Refractivity 59.6019 cm3 Polarizability 23.298164 Å3
Polar Surface Area 54.98 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