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35022-97-0 molecular structure
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6-chloro-2,4-bis(dimethylamino)pyridine-3-carbonitrile

ChemBase ID: 81594
Molecular Formular: C10H13ClN4
Molecular Mass: 224.69002
Monoisotopic Mass: 224.08287412
SMILES and InChIs

SMILES:
n1c(c(c(cc1Cl)N(C)C)C#N)N(C)C
Canonical SMILES:
N#Cc1c(cc(nc1N(C)C)Cl)N(C)C
InChI:
InChI=1S/C10H13ClN4/c1-14(2)8-5-9(11)13-10(15(3)4)7(8)6-12/h5H,1-4H3
InChIKey:
NYYRIEUQPBVZLK-UHFFFAOYSA-N

Cite this record

CBID:81594 http://www.chembase.cn/molecule-81594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2,4-bis(dimethylamino)pyridine-3-carbonitrile
IUPAC Traditional name
6-chloro-2,4-bis(dimethylamino)pyridine-3-carbonitrile
Synonyms
6-Chloro-2,4-di(dimethylamino)nicotinonitrile
CAS Number
35022-97-0
MDL Number
MFCD00052641
PubChem SID
162068713
PubChem CID
2777489

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 2777489 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2454317  LogD (pH = 7.4) 2.246424 
Log P 2.2464366  Molar Refractivity 64.6595 cm3
Polarizability 22.857807 Å3 Polar Surface Area 43.16 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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INTERNET

INTERNET

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