2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}propanoic acid

• ChemBase ID: 11038
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)C2C(C1=O)C1C=CC2C1)C(C(=O)O)C
• Canonical SMILES: CC(N1C(=O)C2C(C1=O)C1CC2C=C1)C(=O)O
• InChI: InChI=1S/C12H13NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h2-3,5-9H,4H2,1H3,(H,16,17)
• InChIKey: APZVLLMAEAFDCJ-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}propanoic acid; 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}propanoic acid
• IUPAC Traditional name: 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}propanoic acid; 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl}propanoic acid
• Synonyms: 2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]-dec-8-en-4-yl)propionic acid; 2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-8-en-4-yl)-propionic acid

Database IDs

• CAS Number: 32392-54-4
• MDL Number: MFCD06799407
• PubChem SID: 160974345
• PubChem CID: 315731

CALCULATED PROPERTIES

• Acid pKa: 3.669512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7360995
• LogD (pH = 7.4): -3.2253423
• Log P: 0.092158005
• Molar Refractivity: 58.116 cm^3
• Polarizability: 22.309187 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.758

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%