2-[2-(2-aminophenyl)diazen-1-yl]aniline

• ChemBase ID: 83758
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: N(=N\c1c(cccc1)N)/c1ccccc1N
• Canonical SMILES: Nc1ccccc1/N=N/c1ccccc1N
• InChI: InChI=1S/C12H12N4/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H,13-14H2
• InChIKey: JJHMECBCPWRGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminophenyl)diazen-1-yl]aniline
• IUPAC Traditional name: 2-[2-(2-aminophenyl)diazen-1-yl]aniline
• Synonyms: 2-[2-(2-aminophenyl)diaz-1-enyl]aniline

Database IDs

• MDL Number: MFCD00179564
• PubChem SID: 162070875
• PubChem CID: 564212

CALCULATED PROPERTIES

• Acid pKa: 17.910957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7212563
• LogD (pH = 7.4): 2.7212873
• Log P: 2.7212875
• Molar Refractivity: 69.7778 cm^3
• Polarizability: 23.84957 Å^3
• Polar Surface Area: 76.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true