Home > Compound List > Compound details
38275-41-1 molecular structure
click picture or here to close

methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate

ChemBase ID: 53767
Molecular Formular: C7H8N2O2S
Molecular Mass: 184.21562
Monoisotopic Mass: 184.03064851
SMILES and InChIs

SMILES:
c1(C(=O)OC)cnc(nc1)SC
Canonical SMILES:
COC(=O)c1cnc(nc1)SC
InChI:
InChI=1S/C7H8N2O2S/c1-11-6(10)5-3-8-7(12-2)9-4-5/h3-4H,1-2H3
InChIKey:
PSYRMEZGAWNWHV-UHFFFAOYSA-N

Cite this record

CBID:53767 http://www.chembase.cn/molecule-53767.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate
IUPAC Traditional name
methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate
Synonyms
Methyl 2-(methylsulfanyl)pyrimidine-5-carboxylate
methyl 2-(methylthio)pyrimidine-5-carboxylate
Methyl 2-(methylsulphanyl)pyrimidine-5-carboxylate
Methyl 2-(methylthio)pyrimidine-5-carboxylate 97%
CAS Number
38275-41-1
MDL Number
MFCD00194932
PubChem SID
162058530
PubChem CID
11194721

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3602142  LogD (pH = 7.4) 1.3602155 
Log P 1.3602155  Molar Refractivity 47.4525 cm3
Polarizability 17.928461 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94 - 96 °C expand Show data source
94-96°C expand Show data source
96-97°C expand Show data source
Storage Warning
Harmful/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
97% expand Show data source
98% 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