4-(4-aminophenyl)-4-oxobutanoic acid

• ChemBase ID: 285559
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1ccc(N)cc1)CCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)N)CCC(=O)O
• InChI: InChI=1S/C10H11NO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)
• InChIKey: WRBOAZUDXNNWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-aminophenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-aminophenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD12196376
• PubChem SID: 180671090
• PubChem CID: 243290

CALCULATED PROPERTIES

• Acid pKa: 4.3286247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7969145
• LogD (pH = 7.4): -2.5053005
• Log P: 0.21674849
• Molar Refractivity: 52.0545 cm^3
• Polarizability: 19.427399 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.538

Product Information

• Purity: 95%