2-{3-[2-(dimethylamino)ethoxy]phenyl}acetic acid

• ChemBase ID: 242120
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(Cc1cc(OCCN(C)C)ccc1)O
• Canonical SMILES: CN(CCOc1cccc(c1)CC(=O)O)C
• InChI: InChI=1S/C12H17NO3/c1-13(2)6-7-16-11-5-3-4-10(8-11)9-12(14)15/h3-5,8H,6-7,9H2,1-2H3,(H,14,15)
• InChIKey: LWIXUAUAJKFCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(dimethylamino)ethoxy]phenyl}acetic acid
• IUPAC Traditional name: {3-[2-(dimethylamino)ethoxy]phenyl}acetic acid
• Synonyms: 2-{3-[2-(dimethylamino)ethoxy]phenyl}acetic acid

Database IDs

• MDL Number: MFCD14658985
• PubChem SID: 164298030
• PubChem CID: 61398244

CALCULATED PROPERTIES

• Acid pKa: 3.6669054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2624992
• LogD (pH = 7.4): -1.2723267
• Log P: -1.2593389
• Molar Refractivity: 61.8479 cm^3
• Polarizability: 24.090248 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.838

Product Information

• Purity: 95%