4-Mercaptophenylacetic acid - CAS 39161-84-7
Catalog: |
BB023863 |
Product Name: |
4-Mercaptophenylacetic acid |
CAS: |
39161-84-7 |
Synonyms: |
2-(4-sulfanylphenyl)acetic acid |
IUPAC Name: | 2-(4-sulfanylphenyl)acetic acid |
Description: | A redox buffer that increases the folding rate of disulfide-containing proteins realative to traditional buffers such as glutathione and glutathione-disulfide. A useful synthetic intermediate for the preparation of novel antiinflammatory agents. |
Molecular Weight: | 168.21 |
Molecular Formula: | C8H8O2S |
Canonical SMILES: | C1=CC(=CC=C1CC(=O)O)S |
InChI: | InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10) |
InChI Key: | ORXSLDYRYTVAPC-UHFFFAOYSA-N |
Boiling Point: | 336 °C at 760 mmHg |
Melting Point: | 105-109 °C (lit.) |
Purity: | 95 % |
Density: | 1.299 g/cm3 |
Appearance: | Off-white to pale yellow solid |
MDL: | MFCD00797617 |
LogP: | 1.60240 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (88.89%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H319 (11.11%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
21863904 | 20111019 | Tunable degradation of maleimide-thiol adducts in reducing environments | Bioconjugate chemistry |
21676613 | 20110901 | Native N-glycopeptide thioester synthesis through N→S acyl transfer | Bioorganic & medicinal chemistry letters |
22075761 | 20110101 | Flexible antibodies with nonprotein hinges | Proceedings of the Japan Academy. Series B, Physical and biological sciences |
21577812 | 20090905 | (4-Hydroxy-phen-yl)methanaminium 2-(4-sulfanylphen-yl)acetate | Acta crystallographica. Section E, Structure reports online |
19399252 | 20090301 | Participation of low molecular weight electron carriers in oxidative protein folding | International journal of molecular sciences |
Complexity: | 139 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.02450067 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.02450067 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 38.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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