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76574-36-2 molecular structure
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4,6-dichloro-2-methylpyrimidine-5-carbonitrile

ChemBase ID: 807575
Molecular Formular: C6H3Cl2N3
Molecular Mass: 188.01412
Monoisotopic Mass: 186.97040247
SMILES and InChIs

SMILES:
c1(c(nc(nc1Cl)C)Cl)C#N
Canonical SMILES:
N#Cc1c(Cl)nc(nc1Cl)C
InChI:
InChI=1S/C6H3Cl2N3/c1-3-10-5(7)4(2-9)6(8)11-3/h1H3
InChIKey:
WTCXSVBJUSNPOI-UHFFFAOYSA-N

Cite this record

CBID:807575 http://www.chembase.cn/molecule-807575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dichloro-2-methylpyrimidine-5-carbonitrile
IUPAC Traditional name
4,6-dichloro-2-methylpyrimidine-5-carbonitrile
Synonyms
4,6-DICHLORO-2-METHYLPYRIMIDINE-5-CARBONITRILE
CAS Number
76574-36-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25625 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25625 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) 2.1235116  LogD (pH = 7.4) 2.1235116 
Log P 2.1235116  Molar Refractivity 44.8005 cm3
Polarizability 16.188478 Å3 Polar Surface Area 49.57 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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