2-[4-(dimethylamino)phenyl]propanoic acid

• ChemBase ID: 286289
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(C(c1ccc(N(C)C)cc1)C)O
• Canonical SMILES: CC(c1ccc(cc1)N(C)C)C(=O)O
• InChI: InChI=1S/C11H15NO2/c1-8(11(13)14)9-4-6-10(7-5-9)12(2)3/h4-8H,1-3H3,(H,13,14)
• InChIKey: QLFOCZZNJVZGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]propanoic acid
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]propanoic acid
• Synonyms: 2-[4-(dimethylamino)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD14602262
• PubChem SID: 180671820
• PubChem CID: 12836590

CALCULATED PROPERTIES

• Acid pKa: 4.4748344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3471867
• LogD (pH = 7.4): -0.33204073
• Log P: 1.5693964
• Molar Refractivity: 56.3687 cm^3
• Polarizability: 21.180895 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.888

Product Information

• Purity: 95%