benzyl N-(3-iminiumyl-3-methoxypropyl)carbamate chloride

• ChemBase ID: 802410
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C(=[N+])(CCNC(=O)OCc1ccccc1)OC.[Cl-]
• Canonical SMILES: COC(=[N+])CCNC(=O)OCc1ccccc1.[Cl-]
• InChI: InChI=1S/C12H15N2O3.ClH/c1-16-11(13)7-8-14-12(15)17-9-10-5-3-2-4-6-10;/h2-6H,7-9H2,1H3,(H,14,15);1H/q+1;/p-1
• InChIKey: BRGOKBAFAFZGDG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-iminiumyl-3-methoxypropyl)carbamate chloride
• IUPAC Traditional name: benzyl N-(3-iminio-3-methoxypropyl)carbamate chloride
• Synonyms: 3-([(BENZYLOXY)CARBONYL]AMINO)-1-METHOXYPROPAN-1-IMINIUM CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 11.850164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88212836
• LogD (pH = 7.4): 0.8823267
• Log P: 0.8821258
• Molar Refractivity: 61.4208 cm^3
• Polarizability: 24.422733 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%