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246020-85-9 molecular structure
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2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile

ChemBase ID: 79320
Molecular Formular: C11H8ClN3S
Molecular Mass: 249.71932
Monoisotopic Mass: 249.01274595
SMILES and InChIs

SMILES:
n1c(C)scc1c1c(nc(c(c1)C#N)Cl)C
Canonical SMILES:
N#Cc1cc(c2csc(n2)C)c(nc1Cl)C
InChI:
InChI=1S/C11H8ClN3S/c1-6-9(10-5-16-7(2)15-10)3-8(4-13)11(12)14-6/h3,5H,1-2H3
InChIKey:
WTHYDGPBYTXJCS-UHFFFAOYSA-N

Cite this record

CBID:79320 http://www.chembase.cn/molecule-79320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile
IUPAC Traditional name
2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile
Synonyms
2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)nicotinonitrile
CAS Number
246020-85-9
MDL Number
MFCD00828991
PubChem SID
162044083
PubChem CID
2774964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2774964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3817909  LogD (pH = 7.4) 2.3821898 
Log P 2.3821948  Molar Refractivity 64.4936 cm3
Polarizability 25.466864 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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