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1119280-68-0 molecular structure
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2-chlorothieno[3,2-d]pyrimidine

ChemBase ID: 50822
Molecular Formular: C6H3ClN2S
Molecular Mass: 170.61942
Monoisotopic Mass: 169.97054679
SMILES and InChIs

SMILES:
n1c(ncc2c1ccs2)Cl
Canonical SMILES:
Clc1nc2ccsc2cn1
InChI:
InChI=1S/C6H3ClN2S/c7-6-8-3-5-4(9-6)1-2-10-5/h1-3H
InChIKey:
QKRVOGZPQVCVPZ-UHFFFAOYSA-N

Cite this record

CBID:50822 http://www.chembase.cn/molecule-50822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chlorothieno[3,2-d]pyrimidine
IUPAC Traditional name
2-chlorothieno[3,2-d]pyrimidine
Synonyms
2-Chlorothieno[3,2-d]pyrimidine
CAS Number
1119280-68-0
MDL Number
MFCD12406127
PubChem SID
162055585
PubChem CID
45588463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.220161  LogD (pH = 7.4) 2.220161 
Log P 2.220161  Molar Refractivity 41.189 cm3
Polarizability 16.727945 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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