4-[(E)-2-phenyldiazen-1-yl]benzene-1,3-diamine

• ChemBase ID: 71591
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: N(=N\c1ccccc1)/c1c(cc(N)cc1)N
• Canonical SMILES: Nc1ccc(c(c1)N)/N=N/c1ccccc1
• InChI: InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+
• InChIKey: IWRVPXDHSLTIOC-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-phenyldiazen-1-yl]benzene-1,3-diamine
• IUPAC Traditional name: cotton orange
• Synonyms: 4-[(E)-Phenyldiazenyl]benzene-1,3-diamine

Database IDs

• CAS Number: 495-54-5
• MDL Number: MFCD00044529
• PubChem SID: 162037085
• PubChem CID: 10317

CALCULATED PROPERTIES

• Acid pKa: 18.0599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.716237
• LogD (pH = 7.4): 2.7212236
• Log P: 2.7212875
• Molar Refractivity: 69.7778 cm^3
• Polarizability: 23.847143 Å^3
• Polar Surface Area: 76.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT