Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, (aS)-
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Product
Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, (aS)-
CAS
81576-55-8
Formula
C14H20O2
Product Description
Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, commonly known as (S)-Ibuprofen Methyl Ester, is a chemical compound with the formula C14H20O2. It is a chiral molecule that serves as an important intermediate in the synthesis of pharmaceuticals, particularly non-steroidal anti-inflammatory drugs (NSAIDs).
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Typical Product Specifications
Canonicalized Compound
1
Compound Complexity
215
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
5
Allowed IUPAC Name
methyl (2S)-2-(4-isobutylphenyl)propanoate
CAS-like Style IUPAC Name
(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid methyl ester
Markup IUPAC Name
methyl (2<I>S</I>)-2-[4-(2-methylpropyl)phenyl]propanoate
Preferred IUPAC Name
methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
Systematic IUPAC Name
methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
Traditional IUPAC Name
(2S)-2-(4-isobutylphenyl)propionic acid methyl ester
Standard InChI
InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1
Standard InChIKey
YNZYUHPFNYBBFF-NSHDSACASA-N
Exact Mass
220.146329876
Molecular Weight
220.31
Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC
Isomeric SMILES
C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)OC
Polar Surface Area Topological
26.3
MonoIsotopic Weight
220.146329876
XLogP3 Log P
3.8
Chemical Structure
Class
Uses of Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, (aS)-
This compound is primarily used in the pharmaceutical industry as an active pharmaceutical ingredient (API) for the production of pain relief medications, its methyl ester form is particularly relevant in the synthesis of ibuprofen, a widely used anti-inflammatory drug, the compound's chiral nature allows for the production of specific enantiomers that enhance therapeutic efficacy and reduce side effects.
Industries that use Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, (aS)-
- Pharmaceutical - The pharmaceutical industry utilizes this compound in the synthesis of ibuprofen and other NSAIDs, focusing on the development of effective pain management therapies.
- Chemical Manufacturing - Chemical manufacturers use this compound as an intermediate in the production of various chemical products, including other pharmaceutical agents and specialty chemicals.
- Research and Development - In R&D settings, this compound is studied for its properties and potential applications in drug formulation and development, particularly in the field of chiral chemistry.
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- Complementary Products
- Alternative Products
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Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, (aS)-
Product
Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, (aS)-
CAS
81576-55-8
Formula
C14H20O2
Product Description
Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, commonly known as (S)-Ibuprofen Methyl Ester, is a chemical compound with the formula C14H20O2. It is a chiral molecule that serves as an important intermediate in the synthesis of pharmaceuticals, particularly non-steroidal anti-inflammatory drugs (NSAIDs).
Need a quote for Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, (aS)-?
Please fill out the RFQ form, and one of our representatives will contact you as soon as possible.
Typical Product Specifications
Canonicalized Compound
1
Compound Complexity
215
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
5
Allowed IUPAC Name
methyl (2S)-2-(4-isobutylphenyl)propanoate
CAS-like Style IUPAC Name
(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid methyl ester
Markup IUPAC Name
methyl (2<I>S</I>)-2-[4-(2-methylpropyl)phenyl]propanoate
Preferred IUPAC Name
methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
Systematic IUPAC Name
methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
Traditional IUPAC Name
(2S)-2-(4-isobutylphenyl)propionic acid methyl ester
Standard InChI
InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1
Standard InChIKey
YNZYUHPFNYBBFF-NSHDSACASA-N
Exact Mass
220.146329876
Molecular Weight
220.31
Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC
Isomeric SMILES
C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)OC
Polar Surface Area Topological
26.3
MonoIsotopic Weight
220.146329876
XLogP3 Log P
3.8
Chemical Structure
Class
Uses of Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, (aS)-
This compound is primarily used in the pharmaceutical industry as an active pharmaceutical ingredient (API) for the production of pain relief medications, its methyl ester form is particularly relevant in the synthesis of ibuprofen, a widely used anti-inflammatory drug, the compound's chiral nature allows for the production of specific enantiomers that enhance therapeutic efficacy and reduce side effects.
Industries that use Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, methyl ester, (aS)-
- Pharmaceutical - The pharmaceutical industry utilizes this compound in the synthesis of ibuprofen and other NSAIDs, focusing on the development of effective pain management therapies.
- Chemical Manufacturing - Chemical manufacturers use this compound as an intermediate in the production of various chemical products, including other pharmaceutical agents and specialty chemicals.
- Research and Development - In R&D settings, this compound is studied for its properties and potential applications in drug formulation and development, particularly in the field of chiral chemistry.
Related Products
- Complementary Products
- Alternative Products
Contact Us
