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

• ChemBase ID: 802399
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C(=[N+])(Cc1cc(ccc1)C(=O)OC)N.[Cl-]
• Canonical SMILES: COC(=O)c1cccc(c1)CC(=[N+])N.[Cl-]
• InChI: InChI=1S/C10H11N2O2.ClH/c1-14-10(13)8-4-2-3-7(5-8)6-9(11)12;/h2-5H,6,11H2,1H3;1H/q+1;/p-1
• InChIKey: ROKWVNBBRDYGGH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 18.305779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74262583
• LogD (pH = 7.4): 0.74262583
• Log P: 0.74262583
• Molar Refractivity: 51.3352 cm^3
• Polarizability: 20.00793 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%