sodium 2-[4-(2-methylpropyl)phenyl]propanoate

• ChemBase ID: 130714
• Molecular Formular: C13H17NaO2
• Molecular Mass: 228.26265
• Monoisotopic Mass: 228.11262407
• SMILES: CC(C)Cc1ccc(cc1)C(C)C(=O)[O-].[Na+]
• Canonical SMILES: CC(Cc1ccc(cc1)C(C(=O)[O-])C)C.[Na+]
• InChI: InChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
• InChIKey: PTTPUWGBPLLBKW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[4-(2-methylpropyl)phenyl]propanoate
• IUPAC Traditional name: sodium p-isobutylhydratropate
• Synonyms: Ibuprofen sodium salt; α-甲基-4-(2-甲基丙基)苯乙酸; 布洛芬 钠盐

Database IDs

• CAS Number: 31121-93-4
• EC Number: 250-477-6
• MDL Number: MFCD00133414
• PubChem SID: 24895953; 162224992
• PubChem CID: 5338317

CALCULATED PROPERTIES

• Acid pKa: 4.851939
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1079764
• LogD (pH = 7.4): 1.3373861
• Log P: 3.8435583
• Molar Refractivity: 71.569 cm^3
• Polarizability: 23.541199 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble100 mg/mL, clear to slightly hazy

Safety Information

• RTECS: MU6641000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (GC)

DETAILS

Sigma Aldrich - I1892

Biochem/physiol Actions
环加氧酶 (COX) 抑制剂，对 COX-1 的活性高于对 COX-2 的活性。