1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}ethan-1-one

• ChemBase ID: 43203
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(c(ccc1O)C(=O)C)O)CN(C)C
• Canonical SMILES: CN(Cc1c(O)ccc(c1O)C(=O)C)C
• InChI: InChI=1S/C11H15NO3/c1-7(13)8-4-5-10(14)9(11(8)15)6-12(2)3/h4-5,14-15H,6H2,1-3H3
• InChIKey: IUUBPSBZCWWBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}ethanone
• Synonyms: 1-{2,4-Dihydroxy-3-[(dimethylamino)methyl]phenyl}ethan-1-one; 2',4'-Dihydroxy-3'-[(dimethylamino)methyl]acetophenone; 1-{3-[(Dimethylamino)methyl]-2,4-dihydroxyphenyl}-1-ethanone

Database IDs

• MDL Number: MFCD08443990
• PubChem SID: 162047966
• PubChem CID: 18526091

CALCULATED PROPERTIES

• Acid pKa: 6.726036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89439154
• LogD (pH = 7.4): 0.22269712
• Log P: 0.22843434
• Molar Refractivity: 58.9653 cm^3
• Polarizability: 22.324688 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%