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38875-74-0 molecular structure
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4-chloro-2-methylpyrimidine-5-carbonitrile

ChemBase ID: 288703
Molecular Formular: C6H4ClN3
Molecular Mass: 153.56906
Monoisotopic Mass: 153.00937482
SMILES and InChIs

SMILES:
N#Cc1cnc(C)nc1Cl
Canonical SMILES:
N#Cc1cnc(nc1Cl)C
InChI:
InChI=1S/C6H4ClN3/c1-4-9-3-5(2-8)6(7)10-4/h3H,1H3
InChIKey:
HBTCIXIDTLGBFM-UHFFFAOYSA-N

Cite this record

CBID:288703 http://www.chembase.cn/molecule-288703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methylpyrimidine-5-carbonitrile
IUPAC Traditional name
4-chloro-2-methylpyrimidine-5-carbonitrile
Synonyms
4-Chloro-2-methylpyrimidine-5-carbonitrile
CAS Number
38875-74-0
PubChem SID
180674234
PubChem CID
12677177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD211602 Please log in.
Data Source Data ID
PubChem 12677177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2659236  LogD (pH = 7.4) 1.2659237 
Log P 1.2659237  Molar Refractivity 38.9344 cm3
Polarizability 14.150449 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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