2-{[4-(dimethylamino)phenyl]formamido}propanoic acid

• ChemBase ID: 268445
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(NC(C(=O)O)C)c1ccc(N(C)C)cc1
• Canonical SMILES: CC(C(=O)O)NC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C12H16N2O3/c1-8(12(16)17)13-11(15)9-4-6-10(7-5-9)14(2)3/h4-8H,1-3H3,(H,13,15)(H,16,17)
• InChIKey: DNFQSOKOSPOZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09951129
• PubChem SID: 164324355
• PubChem CID: 22157388

CALCULATED PROPERTIES

• Acid pKa: 2.716582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8201728
• LogD (pH = 7.4): -2.1769447
• Log P: 0.2554521
• Molar Refractivity: 65.0402 cm^3
• Polarizability: 24.053291 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%