1-[4-(dimethylamino)-2-hydroxyphenyl]ethan-1-one

• ChemBase ID: 234831
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(cc(N(C)C)cc1)O)C(=O)C
• Canonical SMILES: CN(c1ccc(c(c1)O)C(=O)C)C
• InChI: InChI=1S/C10H13NO2/c1-7(12)9-5-4-8(11(2)3)6-10(9)13/h4-6,13H,1-3H3
• InChIKey: PKUCBGNNGAEELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-hydroxyphenyl]ethanone
• Synonyms: 1-[4-(dimethylamino)-2-hydroxyphenyl]ethan-1-one

Database IDs

• MDL Number: MFCD11870193
• PubChem SID: 164290741
• PubChem CID: 13782798

CALCULATED PROPERTIES

• Acid pKa: 10.308881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9848902
• LogD (pH = 7.4): 1.9848342
• Log P: 1.9853718
• Molar Refractivity: 52.8703 cm^3
• Polarizability: 19.489418 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.173

Product Information

• Purity: 95%