2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid

• ChemBase ID: 10138
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C13H11NO3/c15-12-10(13(16)17)7-9-4-1-3-8-5-2-6-14(12)11(8)9/h1,3-4,7H,2,5-6H2,(H,16,17)
• InChIKey: HMCFZIUMULQCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid; 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid; 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid
• Synonyms: 6-Carboxy-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one; 2,3-Dihydro-5-oxo-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxylic acid; 3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid; 2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizine-6-carboxylic acid

Database IDs

• CAS Number: 386715-42-0
• MDL Number: MFCD01567810
• PubChem SID: 160973445
• PubChem CID: 2761136

CALCULATED PROPERTIES

• Acid pKa: 3.6143749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34865922
• LogD (pH = 7.4): -1.8050892
• Log P: 1.5329087
• Molar Refractivity: 62.38 cm^3
• Polarizability: 23.31412 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-258°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds