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

• ChemBase ID: 58820
• Molecular Formular: C12H11ClN4
• Molecular Mass: 246.69554
• Monoisotopic Mass: 246.06722405
• SMILES: N(=N\c1ccc(Cl)cc1)/c1c(cc(N)cc1)N
• Canonical SMILES: Clc1ccc(cc1)/N=N/c1ccc(cc1N)N
• InChI: InChI=1S/C12H11ClN4/c13-8-1-4-10(5-2-8)16-17-12-6-3-9(14)7-11(12)15/h1-7H,14-15H2/b17-16+
• InChIKey: KWDDCOKSYXDDKJ-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(4-chlorophenyl)diazen-1-yl]benzene-1,3-diamine
• IUPAC Traditional name: 4-[(E)-2-(4-chlorophenyl)diazen-1-yl]benzene-1,3-diamine
• Synonyms: 4-[(E)-(4-Chlorophenyl)diazenyl]benzene-1,3-diamine

Database IDs

• MDL Number: MFCD16618469
• PubChem SID: 162063583
• PubChem CID: 12626484

CALCULATED PROPERTIES

• Acid pKa: 18.059904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.320984
• LogD (pH = 7.4): 3.3252773
• Log P: 3.3253322
• Molar Refractivity: 74.5826 cm^3
• Polarizability: 25.70972 Å^3
• Polar Surface Area: 76.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false