4-[2-(dimethylamino)ethyl]benzoic acid

• ChemBase ID: 241672
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(c1ccc(cc1)CCN(C)C)O
• Canonical SMILES: CN(CCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H15NO2/c1-12(2)8-7-9-3-5-10(6-4-9)11(13)14/h3-6H,7-8H2,1-2H3,(H,13,14)
• InChIKey: JDFDJNNXQVYWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]benzoic acid
• IUPAC Traditional name: 4-[2-(dimethylamino)ethyl]benzoic acid
• Synonyms: 4-[2-(dimethylamino)ethyl]benzoic acid

Database IDs

• MDL Number: MFCD13249873
• PubChem SID: 164297582
• PubChem CID: 46209355

CALCULATED PROPERTIES

• Acid pKa: 4.0332823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8800506
• LogD (pH = 7.4): -0.8729427
• Log P: -0.870247
• Molar Refractivity: 56.6119 cm^3
• Polarizability: 21.462982 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.412

Product Information

• Purity: 95%