4-(2-aminophenyl)-4-oxobutanoic acid

• ChemBase ID: 5688
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(CC(=O)c1c(cccc1)N)C(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccccc1N
• InChI: InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)
• InChIKey: BIASMBPERGWEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2-aminophenyl)-4-oxobutanoic acid
• Synonyms: 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID

Database IDs

• PubChem SID: 160969115; 99444531
• PubChem CID: 6420149

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2688684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12283582
• LogD (pH = 7.4): -1.8410763
• Log P: 1.0166398
• Molar Refractivity: 52.0545 cm^3
• Polarizability: 19.429085 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.69
• LOG S: -2.31
• Solubility (Water): 9.49e-01 g/l

DETAILS

DrugBank - DB08060

Drug information: experimental