6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid

• ChemBase ID: 71322
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
• InChI: InChI=1S/C18H17NO4/c20-15(21)10-2-1-3-11-19-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(19)23/h4-9H,1-3,10-11H2,(H,20,21)
• InChIKey: ZILJZINSEYHWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid; 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^13]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid
• IUPAC Traditional name: 6-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid; 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^5,^13]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid
• Synonyms: 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca- 1(13),5,7,9,11-pentaen-3-yl}hexanoic acid; 6-{2,4-Dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid

Database IDs

• CAS Number: 202805-07-0
• MDL Number: MFCD00181326
• PubChem SID: 162036912
• PubChem CID: 2787079

CALCULATED PROPERTIES

• Acid pKa: 3.8764904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1710075
• LogD (pH = 7.4): -0.426208
• Log P: 2.7993705
• Molar Refractivity: 85.4027 cm^3
• Polarizability: 33.19538 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 132 °C; 131-132°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%