Basic information
- CAS
730951-13-0- Standard SMILES
CCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21- InChIKey
WTLSVINLKZXZDI-UHFFFAOYSA-N- Molecular formula
- C14H19N3O4S
- Average molar mass
- 325.39 g/mol
- Monoisotopic mass
- 325.10962727
Overview
3-[5-(dimethylsulfamoyl)-1-ethyl-2-benzimidazolyl]propanoic acid is a member of benzimidazoles.
Names & identifiers
- Preferred name
- 3-[5-(dimethylsulfamoyl)-1-ethyl-1H-1,3-benzodiazol-2-yl]propanoic acid
- IUPAC
- 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acid
- English name
- 3-[5-(dimethylsulfamoyl)-1-ethyl-1H-1,3-benzodiazol-2-yl]propanoic acid
- Molecular formula
- C14H19N3O4S
- Molecular weight
- 325.38
Names & synonyms
730951-13-03-[5-(dimethylsulfamoyl)-1-ethyl-1H-1,3-benzodiazol-2-yl]propanoic acid3-(5-[(Dimethylamino)sulfonyl]-1-ethyl-1H-benzimidazol-2-yl)propanoic acid3-{5-[(dimethylamino)sulfonyl]-1-ethyl-1H-benzimidazol-2-yl}propanoic acid3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoic acidMLS000759936CHEMBL1361240CHEBI:114895HMS2634G16HMS3361B19MFCD04621665AKOS034467313
Show more names
1H-Benzimidazole-2-propanoic acid, 5-[(dimethylamino)sulfonyl]-1-ethyl-3-(5-(N,N-Dimethylsulfamoyl)-1-ethyl-1H-benzo[d]imidazol-2-yl)propanoic acid
SMR000370099EN300-08583G19638Q27196738Z569437333-[5-(dimethylsulfamoyl)-1-ethyl-2-benzimidazolyl]propanoic acid
Database identifiers
- CAS
730951-13-0
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Boiling point
- 570 · 570.0±56.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 3.92 · 3.92±0.10(Predicted)
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%)
Chemistry & industry
Suppliers1 total
常州合晶化工有限公司85528066 13775048983 · [email protected]
Additional notes
DefinitionChEBI: 3-[5-(dimethylsulfamoyl)-1-ethyl-2-benzimidazolyl]propanoic acid is a member of benzimidazoles.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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