(1-ethoxy-2-hydroxyethylidene)azanylium chloride

• ChemBase ID: 802411
• Molecular Formular: C4H8ClNO2
• Molecular Mass: 137.56482
• Monoisotopic Mass: 137.02435618
• SMILES: C(=[N+])(CO)OCC.[Cl-]
• Canonical SMILES: CCOC(=[N+])CO.[Cl-]
• InChI: InChI=1S/C4H8NO2.ClH/c1-2-7-4(5)3-6;/h6H,2-3H2,1H3;1H/q+1;/p-1
• InChIKey: QRHPSIKXIJLDOS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethoxy-2-hydroxyethylidene)azanylium chloride
• IUPAC Traditional name: (1-ethoxy-2-hydroxyethylidene)azanylium chloride
• Synonyms: 1-ETHOXY-2-HYDROXYETHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 9.406541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.136586
• LogD (pH = 7.4): -1.0594498
• Log P: -1.1376742
• Molar Refractivity: 24.1325 cm^3
• Polarizability: 9.897859 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%