ethyl 2-ethoxy-2-iminoacetate hydrochloride

• ChemBase ID: 802409
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: Cl.O(C(=O)C(=N)OCC)CC
• Canonical SMILES: CCOC(=O)C(=N)OCC.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-3-9-5(7)6(8)10-4-2;/h7H,3-4H2,1-2H3;1H
• InChIKey: ROLJNUSAWXADTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-ethoxy-2-iminoacetate hydrochloride
• IUPAC Traditional name: ethyl 2-ethoxy-2-iminoacetate hydrochloride
• Synonyms: ETHYL 2-ETHOXY-2-IMINOACETATE HYDROCHLORIDE

Database IDs

• CAS Number: 55149-83-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1875204
• LogD (pH = 7.4): 1.187909
• Log P: 1.187914
• Molar Refractivity: 46.2149 cm^3
• Polarizability: 14.036099 Å^3
• Polar Surface Area: 59.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%