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124959-28-0 molecular structure
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2-chloro-4-(furan-2-yl)pyrimidine

ChemBase ID: 75916
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
n1c(nc(cc1)c1ccco1)Cl
Canonical SMILES:
Clc1nccc(n1)c1ccco1
InChI:
InChI=1S/C8H5ClN2O/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H
InChIKey:
BLFCXYJTVFTNRX-UHFFFAOYSA-N

Cite this record

CBID:75916 http://www.chembase.cn/molecule-75916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(furan-2-yl)pyrimidine
IUPAC Traditional name
2-chloro-4-(furan-2-yl)pyrimidine
Synonyms
2-(2-Chloropyrimidin-4-yl)furan
2-Chloro-4-(fur-2-yl)pyrimidine 97%
2-chloro-4-(2-furyl)pyrimidine
CAS Number
124959-28-0
MDL Number
MFCD09065030
PubChem SID
162040834
PubChem CID
14745027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14745027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.051608  LogD (pH = 7.4) 2.051608 
Log P 2.051608  Molar Refractivity 45.376 cm3
Polarizability 18.365181 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81.5-82.5°C expand Show data source
Storage Warning
Harmful/Irritant 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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