4,5-diethoxybenzene-1,2-diamine hydrochloride

• ChemBase ID: 166805
• Molecular Formular: C10H17ClN2O2
• Molecular Mass: 232.70718
• Monoisotopic Mass: 232.09785547
• SMILES: c1(c(cc(c(c1)OCC)OCC)N)N.Cl
• Canonical SMILES: CCOc1cc(N)c(cc1OCC)N.Cl
• InChI: InChI=1S/C10H16N2O2.ClH/c1-3-13-9-5-7(11)8(12)6-10(9)14-4-2;/h5-6H,3-4,11-12H2,1-2H3;1H
• InChIKey: NYPGQQZCKYFWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethoxybenzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 4,5-diethoxybenzene-1,2-diamine hydrochloride
• Synonyms: 4,5-Diethoxy-1,2-benzenediamine; 1,2-Diamino-4,5-ethoxybenzene, Hydrochloride

Database IDs

• PubChem SID: 162260938
• PubChem CID: 71315887

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6518136
• LogD (pH = 7.4): 0.71283054
• Log P: 0.7136673
• Molar Refractivity: 57.8824 cm^3
• Polarizability: 21.329405 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water,

DETAILS

Toronto Research Chemicals - D416265

Reacts with aldehydes to produce highly fluorescent benzimidazole derivatives. Can be used for the detection of aromatic aldehydes as well as DTAN.