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926921-78-0 molecular structure
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5-(chloromethyl)-2-(thiophen-2-yl)pyrimidine

ChemBase ID: 77499
Molecular Formular: C9H7ClN2S
Molecular Mass: 210.68328
Monoisotopic Mass: 210.00184691
SMILES and InChIs

SMILES:
n1c(ncc(c1)CCl)c1cccs1
Canonical SMILES:
ClCc1cnc(nc1)c1cccs1
InChI:
InChI=1S/C9H7ClN2S/c10-4-7-5-11-9(12-6-7)8-2-1-3-13-8/h1-3,5-6H,4H2
InChIKey:
HBGUDWOIHDHRCQ-UHFFFAOYSA-N

Cite this record

CBID:77499 http://www.chembase.cn/molecule-77499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-2-(thiophen-2-yl)pyrimidine
IUPAC Traditional name
5-(chloromethyl)-2-(thiophen-2-yl)pyrimidine
Synonyms
5-(Chloromethyl)-2-thien-2-ylpyrimidine 97%
5-(chloromethyl)-2-thien-2-ylpyrimidine
CAS Number
926921-78-0
MDL Number
MFCD09879950
PubChem SID
162042371
PubChem CID
24229732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.656488  LogD (pH = 7.4) 2.656491 
Log P 2.656491  Molar Refractivity 64.8902 cm3
Polarizability 21.15321 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
120-122°C expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
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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