2-{3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl}acetic acid

• ChemBase ID: 231632
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1(C(=O)C2C(C1=O)C1C=CC2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)C2C(C1=O)C1CC2C=C1
• InChI: InChI=1S/C11H11NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h1-2,5-6,8-9H,3-4H2,(H,13,14)
• InChIKey: KXETVEDTUWAYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}acetic acid
• IUPAC Traditional name: {3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}acetic acid
• Synonyms: (3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD08729186
• PubChem SID: 164287542
• PubChem CID: 315730

CALCULATED PROPERTIES

• Acid pKa: 3.6240497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3487585
• LogD (pH = 7.4): -3.8111014
• Log P: -0.47660622
• Molar Refractivity: 53.6221 cm^3
• Polarizability: 20.489288 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.21

Product Information

• Purity: 95%