2-(dimethylamino)-3-phenylpropanoic acid

• ChemBase ID: 266166
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(=O)O)(N(C)C)Cc1ccccc1
• Canonical SMILES: CN(C(C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C11H15NO2/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)
• InChIKey: HOGIQTACRLIOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(dimethylamino)-3-phenylpropanoic acid
• Synonyms: 2-(dimethylamino)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD03548198
• PubChem SID: 164322076
• PubChem CID: 140236

CALCULATED PROPERTIES

• Acid pKa: 1.882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8370998
• LogD (pH = 7.4): -0.8376587
• Log P: -0.8370582
• Molar Refractivity: 55.1856 cm^3
• Polarizability: 21.569431 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -0.044

Product Information

• Purity: 95%