2-(2-((1-methyl-1H-imidazol-2-yl)sulfanyl)acetamido)benzoic acid
Basic information
- CAS
731793-32-1- Standard SMILES
Cn1ccnc1SCC(=O)Nc1ccccc1C(=O)O- InChIKey
WBQMIXUIDXQLND-UHFFFAOYSA-N- Molecular formula
- C13H13N3O3S
- Average molar mass
- 291.33 g/mol
- Monoisotopic mass
- 291.06776246
Names & identifiers
- Preferred name
- 2-(2-((1-methyl-1H-imidazol-2-yl)sulfanyl)acetamido)benzoic acid
- IUPAC
- 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
Names & synonyms
731793-32-12-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid2-(2-((1-methyl-1H-imidazol-2-yl)sulfanyl)acetamido)benzoic acidRefChem:452285999-574-12-({[(1-methyl-1H-imidazol-2-yl)thio]acetyl}amino)benzoic acid2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic Acid2-(([(1-methyl-1h-imidazol-2-yl)thio]acetyl)amino)benzoic acidGEB79332AKOS000117025EN300-07342G30358
Show more names
Z184998032-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoicacid2-(2-((1-METHYL-1H-IMIDAZOL-2-YL)THIO)ACETAMIDO)BENZOIC ACID
Database identifiers
- CAS
731793-32-1- PubChem CID
- 3689753
- EC Number
- 999-574-1
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 367
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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