2-bromohexadecanoic acid

• ChemBase ID: 75041
• Molecular Formular: C16H31BrO2
• Molecular Mass: 335.32014
• Monoisotopic Mass: 334.15074223
• SMILES: BrC(CCCCCCCCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCC(C(=O)O)Br
• InChI: InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
• InChIKey: DPRAYRYQQAXQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromohexadecanoic acid
• IUPAC Traditional name: 2-bromohexadecanoic acid
• Synonyms: 2-Bromohexadecanoic acid; 2-Bromopalmitic acid; 2-Bromohexadecanoic acid; α-BROMOPALMITIC ACID; 2-溴棕榈酸; 2-溴十六烷酸

Database IDs

• CAS Number: 18263-25-7
• EC Number: 242-137-0
• MDL Number: MFCD00004215
• Beilstein Number: 1726517
• PubChem SID: 24852934; 162039959; 24854303
• PubChem CID: 82145

CALCULATED PROPERTIES

• Acid pKa: 3.59545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0258574
• LogD (pH = 7.4): 3.5809822
• Log P: 6.925604
• Molar Refractivity: 84.6103 cm^3
• Polarizability: 33.34394 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 52-54 °C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... PPARD(5467)

Product Information

• Purity: ~97%; ≥99.0% (GC)
• Linear Formula: CH3(CH2)13CH(Br)CO2H

DETAILS

MP Biomedicals - 05206766

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 238422

Biochem/physiol Actions
PPARδ agonist
Packaging
10, 50 g in poly bottle

Sigma Aldrich - 21604

Biochem/physiol Actions
PPARδ agonist
Packaging
1 g in poly tube