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54864-89-0 molecular structure
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6-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile

ChemBase ID: 252910
Molecular Formular: C11H14N4
Molecular Mass: 202.25566
Monoisotopic Mass: 202.12184647
SMILES and InChIs

SMILES:
N1(c2ncc(C#N)cc2)CCN(CC1)C
Canonical SMILES:
N#Cc1ccc(nc1)N1CCN(CC1)C
InChI:
InChI=1S/C11H14N4/c1-14-4-6-15(7-5-14)11-3-2-10(8-12)9-13-11/h2-3,9H,4-7H2,1H3
InChIKey:
IXWJXGCUFGKQTJ-UHFFFAOYSA-N

Cite this record

CBID:252910 http://www.chembase.cn/molecule-252910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile
IUPAC Traditional name
6-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile
Synonyms
6-(4-methylpiperazin-1-yl)nicotinonitrile
CAS Number
54864-89-0
MDL Number
MFCD01692399
PubChem SID
164308820
PubChem CID
3042935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26156 external link Add to cart Please log in.
Data Source Data ID
PubChem 3042935 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7559713  LogD (pH = 7.4) 0.8485388 
Log P 1.1612905  Molar Refractivity 60.4149 cm3
Polarizability 22.404085 Å3 Polar Surface Area 43.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
67 - 69°C expand Show data source
Hydrophobicity(logP)
0.209 expand Show data source
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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