2-[(2,4-diaminophenyl)methoxy]ethan-1-ol dihydrochloride

• ChemBase ID: 287059
• Molecular Formular: C9H16Cl2N2O2
• Molecular Mass: 255.14154
• Monoisotopic Mass: 254.05888312
• SMILES: Nc1ccc(c(N)c1)COCCO.Cl.Cl
• Canonical SMILES: OCCOCc1ccc(cc1N)N.Cl.Cl
• InChI: InChI=1S/C9H14N2O2.2ClH/c10-8-2-1-7(9(11)5-8)6-13-4-3-12;;/h1-2,5,12H,3-4,6,10-11H2;2*1H
• InChIKey: FDBIBTMHYXHABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-diaminophenyl)methoxy]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[(2,4-diaminophenyl)methoxy]ethanol dihydrochloride
• Synonyms: 2-((2,4-Diaminobenzyl)oxy)ethanol dihydrochloride

Database IDs

• CAS Number: 1215419-42-3
• PubChem SID: 180672590
• PubChem CID: 60146051

CALCULATED PROPERTIES

• Acid pKa: 15.120474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.60176677
• LogD (pH = 7.4): -0.5003913
• Log P: -0.49893138
• Molar Refractivity: 53.3182 cm^3
• Polarizability: 19.446392 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%