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1026876-69-6 molecular structure
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2-[6-(dimethylamino)pyridin-3-yl]acetonitrile

ChemBase ID: 806509
Molecular Formular: C9H11N3
Molecular Mass: 161.20374
Monoisotopic Mass: 161.09529737
SMILES and InChIs

SMILES:
C(C#N)c1cnc(cc1)N(C)C
Canonical SMILES:
N#CCc1ccc(nc1)N(C)C
InChI:
InChI=1S/C9H11N3/c1-12(2)9-4-3-8(5-6-10)7-11-9/h3-4,7H,5H2,1-2H3
InChIKey:
IQFYBOHTMVGWBU-UHFFFAOYSA-N

Cite this record

CBID:806509 http://www.chembase.cn/molecule-806509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-(dimethylamino)pyridin-3-yl]acetonitrile
IUPAC Traditional name
2-[6-(dimethylamino)pyridin-3-yl]acetonitrile
Synonyms
2-(6-(DIMETHYLAMINO)PYRIDIN-3-YL)ACETONITRILE
CAS Number
1026876-69-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24194 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24194 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.459054  H Acceptors
H Donor LogD (pH = 5.5) 0.44451928 
LogD (pH = 7.4) 1.1284453  Log P 1.1537719 
Molar Refractivity 48.9301 cm3 Polarizability 17.770521 Å3
Polar Surface Area 39.92 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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