(5Z,8Z,11Z,14Z)-(1-14C)icosa-5,8,11,14-tetraenoic acid

• ChemBase ID: 131735
• Molecular Formular: C20H32O2
• Molecular Mass: 306.45942199
• Monoisotopic Mass: 306.24347225
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[14C](=O)O
• Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[14C](=O)O
• InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/i20+2
• InChIKey: YZXBAPSDXZZRGB-XJAQZXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8Z,11Z,14Z)-(1-^1^4C)icosa-5,8,11,14-tetraenoic acid
• IUPAC Traditional name: (5Z,8Z,11Z,14Z)-(1-^1^4C)icosa-5,8,11,14-tetraenoic acid
• Synonyms: Arachidonic acid-carboxy-14C

Database IDs

• CAS Number: 3435-81-2
• MDL Number: MFCD00189526
• PubChem SID: 162226012
• PubChem CID: 11822939

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8251953
• LogD (pH = 7.4): 4.052063
• Log P: 6.5871706
• Molar Refractivity: 99.954 cm^3
• Polarizability: 37.14881 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: ethanol solution
• Mass Shift: M+2

Safety Information

• UN Number: 1170
• Hazard Class: 3
• Packing Group: 3
• RID/ADR: UN 1170 3/PG 3
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 40-60 mCi per mmol