benzyl[2-(3-hydroxyphenyl)-2-oxoethyl]methylazanium chloride

• ChemBase ID: 797497
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: [NH+](C)(CC(=O)c1cc(ccc1)O)Cc1ccccc1.[Cl-]
• Canonical SMILES: Oc1cccc(c1)C(=O)C[NH+](Cc1ccccc1)C.[Cl-]
• InChI: InChI=1S/C16H17NO2.ClH/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14;/h2-10,18H,11-12H2,1H3;1H
• InChIKey: QGHUDAOMXLLADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(3-hydroxyphenyl)-2-oxoethyl]methylazanium chloride
• IUPAC Traditional name: benzyl[2-(3-hydroxyphenyl)-2-oxoethyl]methylazanium chloride
• Synonyms: benzyl(3-hydroxyphenacyl)methylammonium chloride

Database IDs

• CAS Number: 71786-67-9

CALCULATED PROPERTIES

• Acid pKa: 8.888688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4476894
• LogD (pH = 7.4): 2.714006
• Log P: 2.8432996
• Molar Refractivity: 87.5002 cm^3
• Polarizability: 29.403912 Å^3
• Polar Surface Area: 41.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%