4-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid

• ChemBase ID: 71321
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)
• InChIKey: ZHXRDXTYPCPBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^13]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid
• IUPAC Traditional name: 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^13]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid
• Synonyms: 4-{2,4-Dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca- 1(13),5,7,9,11-pentaen-3-yl}butanoic acid; 4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-butyric acid

Database IDs

• CAS Number: 88909-96-0
• MDL Number: MFCD00181400
• PubChem SID: 162036911
• PubChem CID: 145949

CALCULATED PROPERTIES

• Acid pKa: 3.9418805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34487787
• LogD (pH = 7.4): -1.2812182
• Log P: 1.9102331
• Molar Refractivity: 76.2007 cm^3
• Polarizability: 29.517897 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C; 86 - 88°C
• Hydrophobicity(logP): 2.647

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%; 95%