2-(4-Methoxyphenyl)propanoic Acid - CAS 942-54-1
Catalog: |
BB060265 |
Product Name: |
2-(4-Methoxyphenyl)propanoic Acid |
CAS: |
942-54-1 |
Synonyms: |
4-Methoxy-α-methylbenzeneacetic Acid; (±)-2-(4-Methoxyphenyl)propionic Acid; 2-(4-Methoxyphenyl)propanoic Acid;2-(4-Methoxyphenyl)propionic Acid; 2-(p-Methoxyphenyl)propionic Acid;NSC 85712; p-Methoxyhydratropic Acid; α-(4-Methoxyphenyl)propionic Acid;α-Methyl-p-methoxyphenylacetic Acid; α-Methylhomoanisic Acid |
IUPAC Name: | 2-(4-methoxyphenyl)propanoic acid |
Description: | 2-(4-methoxyphenyl)propanoic Acid is a reagent used in the preparation of nonphenolic inhibitors for catechol O-methyltransferase which may be used in the treatment of neurological disorders. |
Molecular Weight: | 180.2 |
Molecular Formula: | C10H12O3 |
Canonical SMILES: | CC(C1=CC=C(C=C1)OC)C(=O)O |
InChI: | InChI=1S/C10H12O3/c1-7(10(11)12)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3,(H,11,12) |
InChI Key: | KBDLTYNZHQRMQC-UHFFFAOYSA-N |
References: | Lerner, C. et al. J. Med. Chem., 59, 10163 (2016). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
15974585 | 20050630 | 2-Arylpropionic CXC chemokine receptor 1 (CXCR1) ligands as novel noncompetitive CXCL8 inhibitors | Journal of medicinal chemistry |
Complexity: | 171 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.078644241 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.078644241 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 46.5Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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