2-(3-methyl-1,4-dioxo-naphthalen-2-yl)sulfanylacetic acid
2-(3-methyl-1,4-dioxo-naphthalen-2-yl)sulfanylacetic acid structure
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Common Name | 2-(3-methyl-1,4-dioxo-naphthalen-2-yl)sulfanylacetic acid | ||
|---|---|---|---|---|
| CAS Number | 6325-58-2 | Molecular Weight | 262.28100 | |
| Density | 1.44g/cm3 | Boiling Point | 464.8ºC at 760 mmHg | |
| Molecular Formula | C13H10O4S | Melting Point | N/A | |
| MSDS | N/A | Flash Point | 234.9ºC | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.44g/cm3 |
|---|---|
| Boiling Point | 464.8ºC at 760 mmHg |
| Molecular Formula | C13H10O4S |
| Molecular Weight | 262.28100 |
| Flash Point | 234.9ºC |
| Exact Mass | 262.03000 |
| PSA | 96.74000 |
| LogP | 2.15740 |
| Index of Refraction | 1.653 |
| InChIKey | XATVOMBATOYURF-UHFFFAOYSA-N |
| SMILES | CC1=C(SCC(=O)O)C(=O)c2ccccc2C1=O |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
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~42%
2-(3-methyl-1,4... CAS#:6325-58-2 |
| Literature: Brun, Marie-Priscille; Braud, Emmanuelle; Angotti, Delphine; Mondesert, Odile; Quaranta, Muriel; Montes, Matthieu; Miteva, Maria; Gresh, Nohad; Ducommun, Bernard; Garbay, Christiane Bioorganic and Medicinal Chemistry, 2005 , vol. 13, # 16 p. 4871 - 4879 |
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~%
2-(3-methyl-1,4... CAS#:6325-58-2 |
| Literature: Andrews et al. Journal of the Chemical Society, 1956 , p. 1844,1850 |
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~%
2-(3-methyl-1,4... CAS#:6325-58-2 |
| Literature: Andrews et al. Journal of the Chemical Society, 1956 , p. 1844,1850 |
|
~%
2-(3-methyl-1,4... CAS#:6325-58-2 |
| Literature: Andrews et al. Journal of the Chemical Society, 1956 , p. 1844,1850 |
|
~%
2-(3-methyl-1,4... CAS#:6325-58-2 |
| Literature: Andrews et al. Journal of the Chemical Society, 1956 , p. 1844,1850 |
![2-bromo-3-methyl-5,8-dihydro-[1,4]naphthoquinone structure](https://image.chemsrc.com/caspic/358/859997-89-0.png)
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 6 | |
|---|---|
| DownStream 1 | |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2...
Source: ChEMBL
Target: Protein S100-A4
External Id: CHEMBL4418534
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Name: NCI human tumor cell line growth inhibition assay. Data for the MCF7 Non-Small Cell L...
Source: DTP/NCI
Target: N/A
External Id: MCF7_OneDose
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Name: NCI human tumor cell line growth inhibition assay. Data for the IGROV1 Non-Small Cell...
Source: DTP/NCI
Target: N/A
External Id: IGROV1_OneDose
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Name: Inhibition of human recombinant CDC25B
Source: ChEMBL
Target: M-phase inducer phosphatase 2
External Id: CHEMBL991552
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 3-methylisoxazol-5-yl-methanol |
| 5-Isoxazolemethanol,3-methyl |
| (3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl-sulfanyl)acetic acid |
| 3-methyl-5-isoxazolylmethanol |
| (3-methyl-1,4-dioxo-1,4-dihydro-[2]naphthylsulfanyl)-acetic acid |
| 3-methyl-5-isoxazolemethanol |
| S-<3-Methyl-1,4-naphtochinon-2-yl>-thioglykolsaeure |
| (3-methylisoxazol-5-yl)methan-1-ol |
| 5-hydroxymethyl-3-methylisoxazole |
| 3-methyl-5-hydroxymethylisoxazole |
| (3-Methyl-1,4-dioxo-1,4-dihydro-[2]naphthylmercapto)-essigsaeure |
| 3-(1,4-dihydro-2-methyl-1,4-dioxo-naphthalen-3-yl-thio)propionic acid |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the molecular formula of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid? |
| A: Molecular formula of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is C13H10O4S. |
| Q: What is the SMILES notation of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid? |
| A: SMILES notation of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is CC1=C(SCC(=O)O)C(=O)c2ccccc2C1=O. |
| Q: What is the English name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid? |
| A: The English name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid. |
| Q: What is the CAS number of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid? |
| A: CAS number of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is 6325-58-2. |
| Q: What is the polar surface area (PSA) of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid? |
| A: Polar surface area (PSA) of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is 96.74000. |
| Q: What are the downstream products of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid? |
| A: Related downstream products(CAS) of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid: 58-27-5. |
| Q: What is the InChIKey of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid? |
| A: InChIKey of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is XATVOMBATOYURF-UHFFFAOYSA-N. |
| Q: What is the boiling point of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid? |
| A: Boiling point of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid is 464.8ºC at 760 mmHg. |
| Q: What is the Chinese name of 6325-58-2? |
| A: Chinese name of 6325-58-2 is 6325-58-2. |
| Q: What are the upstream materials of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid? |
| A: Related upstream materials(CAS) of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylacetic acid: 58-27-5;68-11-1;3090-46-8;859997-89-0;856197-80-3;3129-39-3. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Dayang Chem (Hangzhou) Co., Ltd. |