4,5,6,7-Tetrahydro-2-(1H-pyrrol-1-yl)benzo(b)thiophene-3-carboxylic acid
Basic information
- CAS
26176-21-6- Standard SMILES
O=C(O)c1c(-n2cccc2)sc2c1CCCC2- InChIKey
PQZRKVPZZLXACN-UHFFFAOYSA-N- Molecular formula
- C13H13NO2S
- Average molar mass
- 247.31 g/mol
- Monoisotopic mass
- 247.06669983
Names & identifiers
- Preferred name
- 4,5,6,7-Tetrahydro-2-(1H-pyrrol-1-yl)benzo(b)thiophene-3-carboxylic acid
- IUPAC
- 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
- English name
- 2-(1H-Pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
- Molecular formula
- C13H13NO2S
- Molecular weight
- 247.31
Names & synonyms
26176-21-64,5,6,7-Tetrahydro-2-(1H-pyrrol-1-yl)benzo[b]thiophene-3-carboxylic acid4,5,6,7-Tetrahydro-2-(1H-pyrrol-1-yl)benzo(b)thiophene-3-carboxylic acidRefChem:2851422-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acidMFCD002974432-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acidbenzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(1H-pyrrol-1-yl)-2-Pyrrol-1-yl-4,5,6,7-tetrahydro-benzo[b]-thiophene-3-carboxylic acid2-pyrrol-1-yl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid2-(pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Show more names
2-(1-pyrrolyl)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid
MLS-0281825.00012-pyrrolyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acidBenzo[b]thiophene-3-carboxylicacid, 4,5,6,7-tetrahydro-2-(1H-pyrrol-1-yl)-TimTec1_008331Oprea1_624451Oprea1_672714MLS000716363cid_913166
Database identifiers
- CAS
26176-21-6- PubChem CID
- 913166
- ChEMBL
CHEMBL1405076- EC Number
- 160-617-7
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 304
Experimental & physicochemical properties
Solubility>37.1 [ug/mL] (The mean of the results at pH 7.4)
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%)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…