[3-(ethoxycarbonyl)-1,2-oxazol-5-yl]methanaminium chloride

• ChemBase ID: 802542
• Molecular Formular: C7H11ClN2O3
• Molecular Mass: 206.62684
• Monoisotopic Mass: 206.0458199
• SMILES: C([NH3+])c1onc(c1)C(=O)OCC.[Cl-]
• Canonical SMILES: CCOC(=O)c1noc(c1)C[NH3+].[Cl-]
• InChI: InChI=1S/C7H10N2O3.ClH/c1-2-11-7(10)6-3-5(4-8)12-9-6;/h3H,2,4,8H2,1H3;1H
• InChIKey: NJCWXJCDLIEWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethoxycarbonyl)-1,2-oxazol-5-yl]methanaminium chloride
• IUPAC Traditional name: [3-(ethoxycarbonyl)-1,2-oxazol-5-yl]methanaminium chloride
• Synonyms: [3-(ETHOXYCARBONYL)ISOXAZOL-5-YL]METHANAMINIUM CHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9652926
• LogD (pH = 7.4): -0.309985
• Log P: -0.070303984
• Molar Refractivity: 53.5456 cm^3
• Polarizability: 15.994929 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%