3-{[4-(Hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
Basic information
- CAS
1097060-68-8- Standard SMILES
O=C(O)c1sccc1S(=O)(=O)N1CCC(CO)CC1- InChIKey
OKDMAASSNQVVPZ-UHFFFAOYSA-N- Molecular formula
- C11H15NO5S2
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.03916493
Names & identifiers
- Preferred name
- 3-{[4-(Hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
- IUPAC
- 3-[4-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
- English name
- 3-{[4-(Hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic Acid
- Molecular formula
- C11H15NO5S2
- Molecular weight
- 305.37
Names & synonyms
1097060-68-83-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid3-[4-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid3-([4-(HYDROXYMETHYL)PIPERIDIN-1-YL]SULFONYL)THIOPHENE-2-CARBOXYLIC ACID3-[4-(hydroxymethyl)piperidine-1-sulfonyl]thiophene-2-carboxylic acidXTB06068AKOS009323067EN300-57125G43604Z2348951593-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylicacid2-Thiophenecarboxylic acid, 3-[[4-(hydroxymethyl)-1-piperidinyl]sulfonyl]-
Database identifiers
- CAS
1097060-68-8- PubChem CID
- 43329031
- EC Number
- 156-643-3
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Boiling point
- 536.3 · 536.3±58.0 °C(Predicted)
- Density
- 1.487 · 1.487±0.06 g/cm3(Predicted)
- pka
- 2.9 · 2.90±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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, 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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