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425394-86-1 molecular structure
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4-chloro-6-methoxypyrimidine-5-carbonitrile

ChemBase ID: 807620
Molecular Formular: C6H4ClN3O
Molecular Mass: 169.56846
Monoisotopic Mass: 169.00428944
SMILES and InChIs

SMILES:
c1(c(ncnc1OC)Cl)C#N
Canonical SMILES:
COc1ncnc(c1C#N)Cl
InChI:
InChI=1S/C6H4ClN3O/c1-11-6-4(2-8)5(7)9-3-10-6/h3H,1H3
InChIKey:
RYCFHVBSKVGIHY-UHFFFAOYSA-N

Cite this record

CBID:807620 http://www.chembase.cn/molecule-807620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-methoxypyrimidine-5-carbonitrile
IUPAC Traditional name
4-chloro-6-methoxypyrimidine-5-carbonitrile
Synonyms
4-CHLORO-5-CYANO-6-METHOXYPYRIMIDINE
CAS Number
425394-86-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25692 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25692 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) 1.1668397  LogD (pH = 7.4) 1.1668397 
Log P 1.1668397  Molar Refractivity 41.0867 cm3
Polarizability 14.967447 Å3 Polar Surface Area 58.8 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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