2-[(4,5-Dimethyl-furan-2-carbonyl)-amino]-benzoic acid
Basic information
- CAS
412938-26-2- Standard SMILES
Cc1cc(C(=O)Nc2ccccc2C(=O)O)oc1C- InChIKey
MKGGMOKUWKLPEL-UHFFFAOYSA-N- Molecular formula
- C14H13NO4
- Average molar mass
- 259.26 g/mol
- Monoisotopic mass
- 259.0844579
Names & identifiers
- Preferred name
- 2-[(4,5-Dimethyl-furan-2-carbonyl)-amino]-benzoic acid
- IUPAC
- 2-[(4,5-dimethylfuran-2-carbonyl)amino]benzoic acid
- English name
- 2-[(4,5-Dimethyl-furan-2-carbonyl)-amino]-benzoic acid
- Molecular formula
- C14H13NO4
- Molecular weight
- 259.26
Names & synonyms
412938-26-22-[(4,5-Dimethyl-furan-2-carbonyl)-amino]-benzoic acid2-(4,5-Dimethylfuran-2-carboxamido)benzoic acid2-[(4,5-dimethylfuran-2-carbonyl)amino]benzoic acid2-[(4,5-dimethyl-2-furyl)carbonylamino]benzoic acidOprea1_410865Oprea1_548650MLS001203309CHEMBL1700645DTXSID901330104HMS2823O18SBB027538
Show more names
Benzoic acid, 2-[[(4,5-dimethyl-2-furanyl)carbonyl]amino]-
STK733297AKOS000300623SB61367SMR000514236ST450048442-[(4,5-dimethyl-2-furoyl)amino]benzoic acid2-(4,5-Dimethylfuran-2-carboxamido)benzoicacidAG-205/33149007
Database identifiers
- CAS
412938-26-2- PubChem CID
- 823604
- DTXSID
DTXSID901330104- ChEMBL
CHEMBL1700645
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 79.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 357
Experimental & physicochemical properties
Solubility31.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 374.1 · 374.1±42.0 °C(Predicted)
- Density
- 1.321 · 1.321±0.06 g/cm3(Predicted)
- pka
- 3.48 · 3.48±0.36(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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