{1-methoxy-2-[3-(methoxycarbonyl)phenyl]ethylidene}azanylium chloride

• ChemBase ID: 802423
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=[N+])(Cc1cc(ccc1)C(=O)OC)OC.[Cl-]
• Canonical SMILES: COC(=[N+])Cc1cccc(c1)C(=O)OC.[Cl-]
• InChI: InChI=1S/C11H12NO3.ClH/c1-14-10(12)7-8-4-3-5-9(6-8)11(13)15-2;/h3-6H,7H2,1-2H3;1H/q+1;/p-1
• InChIKey: QREXAMZRAJWXJE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-methoxy-2-[3-(methoxycarbonyl)phenyl]ethylidene}azanylium chloride
• IUPAC Traditional name: {1-methoxy-2-[3-(methoxycarbonyl)phenyl]ethylidene}azanylium chloride
• Synonyms: 1-METHOXY-2-[3-(METHOXYCARBONYL)PHENYL]ETHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3684258
• LogD (pH = 7.4): 1.3684258
• Log P: 1.3684258
• Molar Refractivity: 54.4289 cm^3
• Polarizability: 21.410757 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%