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16269-66-2 molecular structure
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4-chlorothieno[3,2-d]pyrimidine

ChemBase ID: 54929
Molecular Formular: C6H3ClN2S
Molecular Mass: 170.61942
Monoisotopic Mass: 169.97054679
SMILES and InChIs

SMILES:
c1nc2c(c(n1)Cl)scc2
Canonical SMILES:
Clc1ncnc2c1scc2
InChI:
InChI=1S/C6H3ClN2S/c7-6-5-4(1-2-10-5)8-3-9-6/h1-3H
InChIKey:
TWTODSLDHCDLDR-UHFFFAOYSA-N

Cite this record

CBID:54929 http://www.chembase.cn/molecule-54929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chlorothieno[3,2-d]pyrimidine
IUPAC Traditional name
4-chlorothieno[3,2-d]pyrimidine
Synonyms
4-Chlorothieno[3,2-d]pyrimidine
CAS Number
16269-66-2
MDL Number
MFCD00122144
PubChem SID
162059692
PubChem CID
2735821

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1358309  LogD (pH = 7.4) 2.1358323 
Log P 2.1358325  Molar Refractivity 41.5565 cm3
Polarizability 16.687016 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
123 - 125°C expand Show data source
124-126°C expand Show data source
Hydrophobicity(logP)
1.827 expand Show data source
Storage Warning
Harmful 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
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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