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85878-84-8 molecular structure
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4-chloro-6-(chloromethyl)pyrimidine

ChemBase ID: 803752
Molecular Formular: C5H4Cl2N2
Molecular Mass: 163.00466
Monoisotopic Mass: 161.9751535
SMILES and InChIs

SMILES:
c1c(ncnc1CCl)Cl
Canonical SMILES:
ClCc1ncnc(c1)Cl
InChI:
InChI=1S/C5H4Cl2N2/c6-2-4-1-5(7)9-3-8-4/h1,3H,2H2
InChIKey:
UICZKLGFGMANCR-UHFFFAOYSA-N

Cite this record

CBID:803752 http://www.chembase.cn/molecule-803752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-(chloromethyl)pyrimidine
IUPAC Traditional name
4-chloro-6-(chloromethyl)pyrimidine
Synonyms
4-CHLORO-6-(CHLOROMETHYL)PYRIMIDINE
CAS Number
85878-84-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20462 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20462 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) 1.5426673  LogD (pH = 7.4) 1.5426712 
Log P 1.5426713  Molar Refractivity 37.9331 cm3
Polarizability 14.241081 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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