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21320-38-7 molecular structure
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2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]acetonitrile

ChemBase ID: 252141
Molecular Formular: C7H10N6
Molecular Mass: 178.1945
Monoisotopic Mass: 178.09669435
SMILES and InChIs

SMILES:
c1(nc(nc(n1)CC#N)N)N(C)C
Canonical SMILES:
N#CCc1nc(nc(n1)N)N(C)C
InChI:
InChI=1S/C7H10N6/c1-13(2)7-11-5(3-4-8)10-6(9)12-7/h3H2,1-2H3,(H2,9,10,11,12)
InChIKey:
MOVYTPJXZBDDBN-UHFFFAOYSA-N

Cite this record

CBID:252141 http://www.chembase.cn/molecule-252141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]acetonitrile
IUPAC Traditional name
2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]acetonitrile
Synonyms
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]acetonitrile
CAS Number
21320-38-7
MDL Number
MFCD04222112
PubChem SID
164308051
PubChem CID
9391723

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-24146 external link Add to cart Please log in.
Data Source Data ID
PubChem 9391723 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.037693  H Acceptors
H Donor LogD (pH = 5.5) 0.76193357 
LogD (pH = 7.4) 0.8006542  Log P 0.8012874 
Molar Refractivity 51.4904 cm3 Polarizability 17.197424 Å3
Polar Surface Area 91.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
139 - 141°C expand Show data source
Hydrophobicity(logP)
-2.68 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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