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: 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

NAMES AND DATABASE IDS

Names

• 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)

Database IDs

• CAS Number: 4693-47-4

CALCULATED PROPERTIES

• Acid pKa: 15.667548
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3311929
• LogD (pH = 7.4): 0.3311929
• Log P: 0.3311929
• Molar Refractivity: 67.443 cm^3
• Polarizability: 25.512362 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%