4-[(Z)-2-(3-carboxy-1-cyano-1-methylpropyl)diazen-1-yl]-4-cyano-4-methylbutanoic acid

• ChemBase ID: 300820
• Molecular Formular: C12H16N4O4
• Molecular Mass: 280.27984
• Monoisotopic Mass: 280.11715501
• SMILES: CC(CCC(=O)O)(C#N)/N=N\C(C)(CCC(=O)O)C#N
• Canonical SMILES: N#CC(/N=N\C(C#N)(CCC(=O)O)C)(CCC(=O)O)C
• InChI: InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20)/b16-15-
• InChIKey: VFXXTYGQYWRHJP-NXVVXOECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(Z)-2-(3-carboxy-1-cyano-1-methylpropyl)diazen-1-yl]-4-cyano-4-methylbutanoic acid
• IUPAC Traditional name: 4-[(Z)-2-(3-carboxy-1-cyano-1-methylpropyl)diazen-1-yl]-4-cyano-4-methylbutanoic acid
• Synonyms: ABCVA; ACVA; 4,4'-Azobis(4-cyanovaleric acid)

Database IDs

• CAS Number: 2638-94-0
• EC Number: 220-135-0
• MDL Number: MFCD00002799
• Beilstein Number: 1729856

CALCULATED PROPERTIES

• Acid pKa: 1.762776
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -5.7948327
• LogD (pH = 7.4): -6.481422
• Log P: 0.56406665
• Molar Refractivity: 66.9164 cm^3
• Polarizability: 25.466064 Å^3
• Polar Surface Area: 146.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-125°C dec.

Safety Information

• Storage Warning: Light Sensitive
• RTECS: YV6190500
• European Hazard Symbols: Flammable (F); X
• UN Number: UN1325
• Hazard Class: 4.1
• Packing Group: II
• Risk Statements: 11-22
• Safety Statements: 36-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H228-H301
• GHS Precautionary statements: P210-P241-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%