Basic information
- CAS
790270-67-6- Standard SMILES
CCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21- InChIKey
RZPZGHAHMZPQCP-UHFFFAOYSA-N- Molecular formula
- C16H21N3O5S
- Average molar mass
- 367.4 g/mol
- Monoisotopic mass
- 367.12019195
Names & identifiers
- Preferred name
- 3-[1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
- IUPAC
- 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acid
Names & synonyms
3-[1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid790270-67-63-(1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl)propanoic acidRefChem:489477991-629-83-[1-ethyl-5-(morpholin-4-ylsulfonyl)-1H-benzimidazol-2-yl]propanoic acid3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoic acidMLS002248726CHEMBL1871336HMS3083I14QGB27067AKOS034449665
Show more names
SMR001316186CS-0221866EN300-10040G36291Z563471293-(3-ethyl-6-morpholinosulfonyl-1H-benzimidazol-3-ium-2-yl)propanoate
Database identifiers
- CAS
790270-67-6- PubChem CID
- 3845746
- ChEMBL
CHEMBL1871336- EC Number
- 991-629-8
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 573
Experimental & physicochemical properties
Solubility>55.1 [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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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