2-(2,4-diaminophenoxy)ethan-1-ol dihydrochloride

• ChemBase ID: 293220
• Molecular Formular: C8H14Cl2N2O2
• Molecular Mass: 241.11496
• Monoisotopic Mass: 240.04323306
• SMILES: Nc1ccc(OCCO)c(N)c1.Cl.Cl
• Canonical SMILES: OCCOc1ccc(cc1N)N.Cl.Cl
• InChI: InChI=1S/C8H12N2O2.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H
• InChIKey: VXYWXJXCQSDNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-diaminophenoxy)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-(2,4-diaminophenoxy)ethanol dihydrochloride
• Synonyms: 2-(2,4-Diaminophenoxy)ethanol dihydrochloride

Database IDs

• CAS Number: 66422-95-5
• MDL Number: MFCD00035494
• PubChem SID: 180678751
• PubChem CID: 47932

CALCULATED PROPERTIES

• Acid pKa: 15.102062
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.90045583
• LogD (pH = 7.4): -0.5396447
• Log P: -0.5323794
• Molar Refractivity: 48.2143 cm^3
• Polarizability: 17.599749 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%