21-bromohenicosanoic acid

• ChemBase ID: 91048
• Molecular Formular: C21H41BrO2
• Molecular Mass: 405.45304
• Monoisotopic Mass: 404.22899255
• SMILES: BrCCCCCCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: BrCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C21H41BrO2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h1-20H2,(H,23,24)
• InChIKey: CORVQSQOTLKNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 21-bromohenicosanoic acid
• IUPAC Traditional name: 21-bromohenicosanoic acid
• Synonyms: 21-Bromoheneicosanoic acid

Database IDs

• CAS Number: 855953-37-6
• MDL Number: MFCD00082607
• PubChem SID: 162077752
• PubChem CID: 2735569

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.927029
• LogD (pH = 7.4): 6.167894
• Log P: 8.582834
• Molar Refractivity: 108.0518 cm^3
• Polarizability: 42.497524 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6488

Radiopharmaceutical precursor