15-(3,4-dichlorophenyl)pentadecanoic acid

• ChemBase ID: 91032
• Molecular Formular: C21H32Cl2O2
• Molecular Mass: 387.38358
• Monoisotopic Mass: 386.17793562
• SMILES: Clc1c(cc(cc1)CCCCCCCCCCCCCCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C21H32Cl2O2/c22-19-16-15-18(17-20(19)23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(24)25/h15-17H,1-14H2,(H,24,25)
• InChIKey: FYSQGGGVGFUGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(3,4-dichlorophenyl)pentadecanoic acid
• IUPAC Traditional name: 15-(3,4-dichlorophenyl)pentadecanoic acid
• Synonyms: 15-(3,4-Dichlorophenyl)pentadecanoic acid

Database IDs

• CAS Number: 116409-73-5
• MDL Number: MFCD00082603
• PubChem SID: 162077736
• PubChem CID: 2736061

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.942671
• LogD (pH = 7.4): 6.1835356
• Log P: 8.598476
• Molar Refractivity: 106.7882 cm^3
• Polarizability: 42.14098 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76-77°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6469

Radiopharmaceutical precursor