3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

• ChemBase ID: 11624
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C12C(=O)N(CC31OC(C2C(=O)O)C=C3)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)c1ccc(cc1)C)O2
• InChI: InChI=1S/C16H15NO4/c1-9-2-4-10(5-3-9)17-8-16-7-6-11(21-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)
• InChIKey: KUFKGDZHWPMXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• Synonyms: 4-Oxo-3-p-tolyl-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

Database IDs

• CAS Number: 14261-91-7
• MDL Number: MFCD03660125
• PubChem SID: 160974931
• PubChem CID: 2941322

CALCULATED PROPERTIES

• Acid pKa: 3.9174812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26194137
• LogD (pH = 7.4): -1.8775632
• Log P: 1.3269088
• Molar Refractivity: 74.7703 cm^3
• Polarizability: 28.680504 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false