Ibuprofen

• CAS: 15687-27-1
• Catalog Number: ACM15687271
• Category: Other Products
• Molecular Weight: 206.28
• Molecular Formula: C13H18O2
• Synonyms: 2-(4-Isobutylphenyl)propionic Acid
• IUPAC Name: 2-[4-(2-Methylpropyl)phenyl]propanoic acid
• Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
• InChI: InChI=1S/C13H18O2/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)
• InChI Key: HEFNNWSXXWATRW-UHFFFAOYSA-N
• Boiling Point: 157 °C/ 4 mmHg
• Melting Point: 77-78 °C
• Flash Point: 9 °C
• Density: 1.0364 g/cm³
• Solubility: Insoluble in water
• Appearance: White to off-white crystalline powder
• Storage: 2-8 °C
• Complexity: 203
• Exact Mass: 206.130679813
• Hazard Statements: Xn,N,T,F
• Monoisotopic Mass: 206.130679813
• Refractive Index: 1.5500
• Safety Description: 36-61-36/37-45-16-7
• Supplemental Hazard Statements: H315-H319-H335-H302-H225-H301+H311+H331-H370
• Symbol: GHS07,GHS02,GHS06,GHS08
• Topological Polar Surface Area: 37.3 Ų

Custom Q&A

What is the molecular formula of Ibuprofen?

The molecular formula of Ibuprofen is C13H18O2.

What is the molecular weight of Ibuprofen?

The molecular weight of Ibuprofen is 206.28 g/mol.

What is the IUPAC name of Ibuprofen?

The IUPAC name of Ibuprofen is 2-[4-(2-methylpropyl)phenyl]propanoic acid.

How is Ibuprofen classified in terms of drug class according to DrugBank?

Ibuprofen is classified as a Nonsteroidal Anti-inflammatory Drug according to DrugBank.

What is the InChIKey of Ibuprofen?

The InChIKey of Ibuprofen is HEFNNWSXXWATRW-UHFFFAOYSA-N.

What is the Canonical SMILES representation of Ibuprofen?

The Canonical SMILES representation of Ibuprofen is CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.

What is the CAS number of Ibuprofen?

The CAS number of Ibuprofen is 15687-27-1.

What is the UNII number of Ibuprofen?

The UNII number of Ibuprofen is WK2XYI10QM.

When was Ibuprofen first patented?

Ibuprofen was first patented in 1961.

What is the mechanism of action of Ibuprofen according to FDA Pharm Classes?

The mechanism of action of Ibuprofen is as a Cyclooxygenase Inhibitor.

Synthetic Use

Downstream Synthesis Route 1

• 15687-27-1

• 123-07-9
• 492-37-5
• 38861-78-8
• 4167-74-2
• 38861-88-0
• 53949-53-4
• 100319-40-2
• 40150-92-3
• 67381-50-4
• 144-62-7
• 4748-78-1

Reference: [1] Ultrasonics Sonochemistry, 2016, vol. 29, p. 485 - 494

Downstream Synthesis Route 2

• 15687-27-1

• 40150-98-9
• 38861-78-8
• 43153-07-7
• 100319-40-2
• 40150-92-3
• 65813-55-0

Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 8, p. 601 - 602

Downstream Synthesis Route 3

• 15687-27-1

• 3380-34-5

Reference: [1] Patent: US2011/230561, 2011, A1,

Downstream Synthesis Route 4

• 50-23-7
• 15687-27-1

• 90934-30-8

Reference: #N/A

Downstream Synthesis Route 5

• 15687-27-1

• 51146-56-6
• 51146-57-7

Reference: #N/A

* For details of the synthesis route, please refer to the original source to ensure accuracy.