3-[4-(dimethylamino)phenyl]propanoic acid

• ChemBase ID: 250094
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(CCc1ccc(N(C)C)cc1)O
• Canonical SMILES: CN(c1ccc(cc1)CCC(=O)O)C
• InChI: InChI=1S/C11H15NO2/c1-12(2)10-6-3-9(4-7-10)5-8-11(13)14/h3-4,6-7H,5,8H2,1-2H3,(H,13,14)
• InChIKey: YEETZXRKMHAPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]propanoic acid
• Synonyms: 3-[4-(dimethylamino)phenyl]propanoic acid

Database IDs

• CAS Number: 73718-09-9
• MDL Number: MFCD06823974
• PubChem SID: 164306004
• PubChem CID: 7063994

CALCULATED PROPERTIES

• Acid pKa: 4.6005006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3549173
• LogD (pH = 7.4): -0.31170404
• Log P: 1.539378
• Molar Refractivity: 56.3952 cm^3
• Polarizability: 21.182674 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.068

Product Information

• Purity: 95%