4-Amino-5-(ethylsulphonyl)-o-anisic acid
Basic information
- CAS
71675-87-1- Standard SMILES
CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1N- InChIKey
OJVNCXHGGYYOPH-UHFFFAOYSA-N- Molecular formula
- C10H13NO5S
- Average molar mass
- 259.28 g/mol
- Monoisotopic mass
- 259.05144369
Names & identifiers
- Preferred name
- 4-Amino-5-(ethylsulphonyl)-o-anisic acid
- IUPAC
- 4-amino-5-ethylsulfonyl-2-methoxybenzoic acid
- English name
- 4-Amino-5-ethylsulfonyl-2-methoxybenzoic acid
- Molecular formula
- C10H13NO5S
- Molecular weight
- 259.28
Names & synonyms
4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid4-Amino-5-(ethylsulphonyl)-o-anisic acidEINECS 275-833-8DTXSID80992277EC 275-833-8RefChem:517905DTXCID901419346275-833-871675-87-14-amino-5-ethylsulfonyl-2-methoxybenzoic acid2-methoxy-4-amino-5-ethylsulfonylbenzoic acidMFCD04973619
Show more names
AMisulpride AcidAmi acidAmidic acid4-Amino-5-ethylsulfo...4-Amino-5-(ethylsulfonyl)4-Amino-5-(ethylsulphonyl)-2-methox
Amisulpride EP impurity E4-amino-5-(ethanesulfonyl)-2-methoxybenzoic acidBenzoic acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-2-Methoxy-4-amino-5-ethylsulfonyl benzoic acidAmisulpride impurity (2-Methoxy-4-amino-5-ethylsulfonylbenzoic Acid)4-amino-5-(ethyl sulfonyl)-2-methoxybenzoic acidGS-3369s11440
Database identifiers
- CAS
71675-87-1- PubChem CID
- 3018232
- DTXSID
DTXSID80992277- UNII
- QE5K498QLP
- EC Number
- 275-833-8、922-568-7、925-829-3
- Nikkaji
- J299.032F
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Melting point
- 82 · 82-85°C
- Boiling point
- 529.6 · 529.6±50.0 °C(Predicted)
- Density
- 1.39 · 1.390±0.06 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.09 · 4.09±0.10(Predicted)
- color
- White to buff coloured powder
- Water Solubility
- 8.555 g/L · 8.555g/L at 25℃
- Major Application
- pharmaceutical small molecule
- InChI
- InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
- InChIKey
- OJVNCXHGGYYOPH-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(S(CC)(=O)=O)=C(N)C=C1OC
- LogP
- 0.46 · 0.46
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
Not Classified
Aggregated GHS information provided per 20 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 4-amino-5-(ethylsulphonyl)-o-anisic acid (EC: 275-833-8)
Hazard Classes and CategoriesNot Classified
Safety data
- hs_code
- 29225090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesAn impurity found in amisulpride (A633250). Amisulpride EP Impurity E
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
6 records
Compound notes
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