1-(4,5-dimethoxy-2-nitrophenyl)ethyl icosa-5,8,11,14-tetraenoate

• ChemBase ID: 155531
• Molecular Formular: C30H43NO6
• Molecular Mass: 513.66552
• Monoisotopic Mass: 513.3090381
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(C)c1cc(c(cc1[N+](=O)[O-])OC)OC
• Canonical SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(c1cc(OC)c(cc1[N+](=O)[O-])OC)C
• InChI: InChI=1S/C30H43NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(32)37-25(2)26-23-28(35-3)29(36-4)24-27(26)31(33)34/h9-10,12-13,15-16,18-19,23-25H,5-8,11,14,17,20-22H2,1-4H3
• InChIKey: LIKGQASPYMHUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethoxy-2-nitrophenyl)ethyl icosa-5,8,11,14-tetraenoate
• IUPAC Traditional name: 1-(4,5-dimethoxy-2-nitrophenyl)ethyl icosa-5,8,11,14-tetraenoate
• Synonyms: Arachidonic acid 1-(4,5-dimethoxy-2-nitrophenyl)ethyl ester; 1-(4,5-Dimethoxy-2-nitrophenyl)ethyl arachidonate

Database IDs

• CAS Number: 155613-96-0
• MDL Number: MFCD00214249
• PubChem SID: 24891437; 162249669
• PubChem CID: 6287287

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.4987545
• LogD (pH = 7.4): 8.4987545
• Log P: 8.4987545
• Molar Refractivity: 154.0056 cm^3
• Polarizability: 57.527782 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C30H43NO6

DETAILS

Sigma Aldrich - A9326

Application
Photoactive probe for arachidonic acid receptors.