benzyl N-(2-iminiumyl-2-methoxyethyl)carbamate chloride

• ChemBase ID: 802408
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: C(=[N+])(CNC(=O)OCc1ccccc1)OC.[Cl-]
• Canonical SMILES: COC(=[N+])CNC(=O)OCc1ccccc1.[Cl-]
• InChI: InChI=1S/C11H13N2O3.ClH/c1-15-10(12)7-13-11(14)16-8-9-5-3-2-4-6-9;/h2-6H,7-8H2,1H3,(H,13,14);1H/q+1;/p-1
• InChIKey: BTWUXVHKMHLWHY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-iminiumyl-2-methoxyethyl)carbamate chloride
• IUPAC Traditional name: benzyl N-(2-iminio-2-methoxyethyl)carbamate chloride
• Synonyms: 2-([(BENZYLOXY)CARBONYL]AMINO)-1-METHOXYETHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 7.2236185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.841667
• LogD (pH = 7.4): 1.8277739
• Log P: 0.7008258
• Molar Refractivity: 56.7214 cm^3
• Polarizability: 22.588346 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%