Basic information
- CAS
20873-58-9- Standard SMILES
CSc1ccc(C(=O)O)s1- InChIKey
FWFWUSLBIIIIEN-UHFFFAOYSA-N- Molecular formula
- C6H6O2S2
- Average molar mass
- 174.2 g/mol
- Monoisotopic mass
- 173.98092178
Names & identifiers
- Preferred name
- 5-(Methylsulfanyl)thiophene-2-carboxylic acid
- IUPAC
- 5-methylsulfanylthiophene-2-carboxylic acid
- English name
- 5-(Methylthio)thiophene-2-carboxylic acid
- Molecular formula
- C6H6O2S2
- Molecular weight
- 174.24
Names & synonyms
20873-58-95-(methylsulfanyl)thiophene-2-carboxylic acidDTXSID70351935RefChem:531405DTXCID80303001994-929-75-methylsulfanylthiophene-2-carboxylic acid5-(methylthio)thiophene-2-carboxylic acid2-thiophenecarboxylic acid, 5-(methylthio)-MFCD00173742Cambridge id 5103856CHEMBL450866
Show more names
AKOS B029959BUTTPARK 29\06-45RARECHEM AL BO 08215-Methylsulfanyl-thiophene-2-carboxylic acid5-(METHYLSULFANYL)-2-THIOPHENECARBOXYLIC ACID5-(Methylthio)thiophene-2-carboxylic acid ,97%5-(Methylsulfonyl)-2- thiophenecarboxylic acid
HMS1369F06SEW 03638CS-W017496SB67104PD1824235-(methylthio)-2-thiophenecarboxylic acid5-methylsulfanylthiophene-2-carboxylicacidEN300-78012
Database identifiers
- CAS
20873-58-9- PubChem CID
- 714372
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 103 °C · 103 °C
- Boiling point
- 338.2 · 338.2±27.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 3.65 · 3.65±0.10(Predicted)
- form
- Solid
- color
- Off-white
- CAS DataBase Reference
- 20873 · 20873-58-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-43-20/21/22
- Safety Statements
- 26 · 26-36/37/39-36/37-22
- Hazard Note
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 29349990
- risk_code
- 36/37/38-43-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-36/37-22
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses5-(Methylthio)thiophene-2-carboxylic Acid is used to prepare acylated piperidinylmethyl and azabicyclomethyl pyridinemethanamines as selective 5-HT1a superagonists for potential use in the treatment of CNS disorders.
Upstream & downstream products
Upstream raw materials
Suppliers58 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd
Related reactions
1 records
Compound notes
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