4-(3-aminophenyl)-4-oxobutanoic acid

• ChemBase ID: 236141
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1cc(N)ccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1cccc(c1)N
• InChI: InChI=1S/C10H11NO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5,11H2,(H,13,14)
• InChIKey: OXYYRRANNTYYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3-aminophenyl)-4-oxobutanoic acid
• Synonyms: 4-(3-aminophenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00134766
• PubChem SID: 164292051
• PubChem CID: 12465651

CALCULATED PROPERTIES

• Acid pKa: 4.4726763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78948355
• LogD (pH = 7.4): -2.4929135
• Log P: 0.11695497
• Molar Refractivity: 52.0545 cm^3
• Polarizability: 19.428194 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.538

Product Information

• Purity: 95%