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425394-83-8 molecular structure
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4-chloro-6-(difluoromethyl)-5-methylpyrimidine

ChemBase ID: 804311
Molecular Formular: C6H5ClF2N2
Molecular Mass: 178.5671064
Monoisotopic Mass: 178.01093229
SMILES and InChIs

SMILES:
c1(c(ncnc1C(F)F)Cl)C
Canonical SMILES:
FC(c1ncnc(c1C)Cl)F
InChI:
InChI=1S/C6H5ClF2N2/c1-3-4(6(8)9)10-2-11-5(3)7/h2,6H,1H3
InChIKey:
CSCIHCBGOFEHOS-UHFFFAOYSA-N

Cite this record

CBID:804311 http://www.chembase.cn/molecule-804311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-(difluoromethyl)-5-methylpyrimidine
IUPAC Traditional name
4-chloro-6-(difluoromethyl)-5-methylpyrimidine
Synonyms
4-CHLORO-6-DIFLUOROMETHYL-5-METHYLPYRIMIDINE
CAS Number
425394-83-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21234 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21234 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9334227  LogD (pH = 7.4) 1.9334228 
Log P 1.9334228  Molar Refractivity 38.3599 cm3
Polarizability 13.790935 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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