19-phenylnonadecanoic acid

• ChemBase ID: 91040
• Molecular Formular: C25H42O2
• Molecular Mass: 374.59978
• Monoisotopic Mass: 374.31848058
• SMILES: OC(=O)CCCCCCCCCCCCCCCCCCc1ccccc1
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C25H42O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h15,17-18,21-22H,1-14,16,19-20,23H2,(H,26,27)
• InChIKey: CZXWTZXPCXQSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-phenylnonadecanoic acid
• IUPAC Traditional name: 19-phenylnonadecanoic acid
• Synonyms: 19-Phenylnonadecanoic acid

Database IDs

• MDL Number: MFCD00040784
• PubChem SID: 162077744
• PubChem CID: 2737147

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.512856
• LogD (pH = 7.4): 6.7537208
• Log P: 9.168661
• Molar Refractivity: 115.5826 cm^3
• Polarizability: 45.794777 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6477

Radiopharmaceutical precursor