1-(3,4-dihydroxyphenyl)-2-(dimethylamino)ethan-1-one hydrochloride

• ChemBase ID: 241114
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(c1cc(c(cc1)O)O)CN(C)C.Cl
• Canonical SMILES: CN(CC(=O)c1ccc(c(c1)O)O)C.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7;/h3-5,12-13H,6H2,1-2H3;1H
• InChIKey: LVRPQCAWIVYJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxyphenyl)-2-(dimethylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3,4-dihydroxyphenyl)-2-(dimethylamino)ethanone hydrochloride
• Synonyms: 1-(3,4-dihydroxyphenyl)-2-(dimethylamino)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD00044781
• PubChem SID: 164297024
• PubChem CID: 54599386

CALCULATED PROPERTIES

• Acid pKa: 7.8776298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2421571
• LogD (pH = 7.4): 0.6283057
• Log P: 0.6317455
• Molar Refractivity: 53.8516 cm^3
• Polarizability: 20.490458 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.922

Product Information

• Purity: 95%