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4693-47-4 molecular structure
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2-[2-(1-cyano-4-hydroxy-1-methylbutyl)diazen-1-yl]-5-hydroxy-2-methylpentanenitrile

ChemBase ID: 796838
Molecular Formular: C12H20N4O2
Molecular Mass: 252.3128
Monoisotopic Mass: 252.1586259
SMILES and InChIs

SMILES:
N(=NC(C#N)(CCCO)C)C(C#N)(CCCO)C
Canonical SMILES:
OCCCC(N=NC(C#N)(CCCO)C)(C#N)C
InChI:
InChI=1S/C12H20N4O2/c1-11(9-13,5-3-7-17)15-16-12(2,10-14)6-4-8-18/h17-18H,3-8H2,1-2H3
InChIKey:
IWTIJBANDVIHPX-UHFFFAOYSA-N

Cite this record

CBID:796838 http://www.chembase.cn/molecule-796838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(1-cyano-4-hydroxy-1-methylbutyl)diazen-1-yl]-5-hydroxy-2-methylpentanenitrile
IUPAC Traditional name
2-[2-(1-cyano-4-hydroxy-1-methylbutyl)diazen-1-yl]-5-hydroxy-2-methylpentanenitrile
Synonyms
2,2'-(Diazene-1,2-diyl)bis(5-hydroxy-2-Methylpentanenitrile)
CAS Number
4693-47-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4557 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4557 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.667548  H Acceptors
H Donor LogD (pH = 5.5) 0.3311929 
LogD (pH = 7.4) 0.3311929  Log P 0.3311929 
Molar Refractivity 67.443 cm3 Polarizability 25.512362 Å3
Polar Surface Area 112.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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