4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid
Basic information
- CAS
328288-94-4- Standard SMILES
Cn1ccnc1SCC(=O)Nc1ccc(C(=O)O)cc1- InChIKey
DBAMZNIFKHXJAW-UHFFFAOYSA-N- Molecular formula
- C13H13N3O3S
- Average molar mass
- 291.33 g/mol
- Monoisotopic mass
- 291.06776246
Names & identifiers
- Preferred name
- 4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid
- IUPAC
- 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
- English name
- 4-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)benzoic acid
- Molecular formula
- C13H13N3O3S
- Molecular weight
- 291.33
Names & synonyms
328288-94-44-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid4-({[(1-methyl-1H-imidazol-2-yl)thio]acetyl}amino)benzoic acid4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic Acid4-(2-((1-methyl-1H-imidazol-2-yl)thio)acetamido)benzoic acidOprea1_419146DNA288944-({[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)benzoic acidSTK273315AKOS001145142CS-0234882EN300-14904
Show more names
Benzoic acid, 4-[[2-[(1-methyl-1H-imidazol-2-yl)thio]acetyl]amino]-
Z184988704-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoicacid
Database identifiers
- CAS
328288-94-4- PubChem CID
- 677342
- EC Number
- 109-778-7
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 359
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
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (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 CategoriesEye Dam. 1 (100%)
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Related reactions
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Compound notes
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