15-(4-iodophenyl)pentadecanoic acid

• ChemBase ID: 91035
• Molecular Formular: C21H33IO2
• Molecular Mass: 444.38999
• Monoisotopic Mass: 444.1525283
• SMILES: OC(=O)CCCCCCCCCCCCCCc1ccc(cc1)I
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCc1ccc(cc1)I
• InChI: InChI=1S/C21H33IO2/c22-20-17-15-19(16-18-20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(23)24/h15-18H,1-14H2,(H,23,24)
• InChIKey: YAONEUNUMVOKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(4-iodophenyl)pentadecanoic acid
• IUPAC Traditional name: 15-(4-iodophenyl)pentadecanoic acid
• Synonyms: 15-(4-Iodophenyl)pentadecanoic acid

Database IDs

• CAS Number: 80479-93-2
• MDL Number: MFCD00040778
• PubChem SID: 162077739
• PubChem CID: 123810

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.6635256
• LogD (pH = 7.4): 5.904391
• Log P: 8.319331
• Molar Refractivity: 110.5411 cm^3
• Polarizability: 43.352856 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 94-95°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

DETAILS

Apollo Scientific Ltd - OR6472

Radiopharmaceutical precursor