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

• ChemBase ID: 71586
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: N(=N\c1ccc(cc1)OC)/c1c(cc(N)cc1)N
• Canonical SMILES: COc1ccc(cc1)/N=N/c1ccc(cc1N)N
• InChI: InChI=1S/C13H14N4O/c1-18-11-5-3-10(4-6-11)16-17-13-7-2-9(14)8-12(13)15/h2-8H,14-15H2,1H3/b17-16+
• InChIKey: CICOCOPSWDGVSR-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methoxyphenyl)diazen-1-yl]benzene-1,3-diamine; 4-[(E)-2-(4-methoxyphenyl)diazen-1-yl]benzene-1,3-diamine
• IUPAC Traditional name: 4-[2-(4-methoxyphenyl)diazen-1-yl]benzene-1,3-diamine; 4-[(E)-2-(4-methoxyphenyl)diazen-1-yl]benzene-1,3-diamine
• Synonyms: p-METHOXYCHRYSOIDIN; 4-[(E)-(4-Methoxyphenyl)diazenyl]-benzene-1,3-diamine

Database IDs

• CAS Number: 68936-13-0
• MDL Number: MFCD00060224
• PubChem SID: 162037083
• PubChem CID: 572485

CALCULATED PROPERTIES

• Acid pKa: 18.060116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.559216
• LogD (pH = 7.4): 2.5635607
• Log P: 2.5636163
• Molar Refractivity: 76.241 cm^3
• Polarizability: 26.358746 Å^3
• Polar Surface Area: 85.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

DETAILS

MP Biomedicals - 05208444

MP Biomedicals Rare Chemical collection