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

• ChemBase ID: 75072
• Molecular Formular: C14H17ClN4O
• Molecular Mass: 292.76398
• Monoisotopic Mass: 292.10908886
• SMILES: N(=N\c1ccc(cc1N)N)/c1ccc(cc1)OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1)/N=N/c1ccc(cc1N)N.Cl
• InChI: InChI=1S/C14H16N4O.ClH/c1-2-19-12-6-4-11(5-7-12)17-18-14-8-3-10(15)9-13(14)16;/h3-9H,2,15-16H2,1H3;1H
• InChIKey: IWHXNINOLLNFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-ethoxyphenyl)diazen-1-yl]benzene-1,3-diamine hydrochloride
• IUPAC Traditional name: 4-[2-(4-ethoxyphenyl)diazen-1-yl]benzene-1,3-diamine hydrochloride
• Synonyms: 4-(4-Ethoxyphenylazo)-1,3-phenylenediamine monohydrochloride; p-ETHOXYCHRYSOIDIN HYDROCHLORIDE

Database IDs

• CAS Number: 2313-87-3
• EC Number: 219-010-3
• MDL Number: MFCD00042023
• PubChem SID: 162039990
• PubChem CID: 16836

CALCULATED PROPERTIES

• Acid pKa: 18.060114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9160297
• LogD (pH = 7.4): 2.9203687
• Log P: 2.9204242
• Molar Refractivity: 80.9896 cm^3
• Polarizability: 28.200262 Å^3
• Polar Surface Area: 85.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful
• RTECS: ST2510000