Home > Compound List > Compound details
106691-21-8 molecular structure
click picture or here to close

4-chloro-6-methylthieno[2,3-d]pyrimidine

ChemBase ID: 144015
Molecular Formular: C7H5ClN2S
Molecular Mass: 184.646
Monoisotopic Mass: 183.98619685
SMILES and InChIs

SMILES:
Cc1cc2c(s1)ncnc2Cl
Canonical SMILES:
Cc1sc2c(c1)c(Cl)ncn2
InChI:
InChI=1S/C7H5ClN2S/c1-4-2-5-6(8)9-3-10-7(5)11-4/h2-3H,1H3
InChIKey:
NNEBWENPZIGRQK-UHFFFAOYSA-N

Cite this record

CBID:144015 http://www.chembase.cn/molecule-144015.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-methylthieno[2,3-d]pyrimidine
IUPAC Traditional name
4-chloro-6-methylthieno[2,3-d]pyrimidine
Synonyms
4-Chloro-6-methylthieno[2,3-d]pyrimidine
4-chloro-6-methylthieno[2,3-d]pyrimidine
CAS Number
106691-21-8
MDL Number
MFCD03030440
PubChem SID
162238232
PubChem CID
2757710

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757710 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7633033  LogD (pH = 7.4) 2.763305 
Log P 2.763305  Molar Refractivity 46.9374 cm3
Polarizability 17.792696 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 81°C expand Show data source
Hydrophobicity(logP)
2.116 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C7H5ClN2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00096 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

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