Grundinformationen
- CAS
33045-52-2- Standard-SMILES
COC(=O)c1cc(S(N)(=O)=O)ccc1OC- InChIKey
MKDYDRQLKPGNNU-UHFFFAOYSA-N- Summenformel
- C9H11NO5S
- Durchschnittliche Molmasse
- 245,25 g/mol
- Monoisotopische Masse
- 245,03579345
Namen und Bezeichner
- Bevorzugter Name
- Methyl 5-sulfamoyl-o-anisate
- IUPAC
- methyl 2-methoxy-5-sulfamoylbenzoate
- Lokaler Name
- Methyl-5-sulfamoyl-o-anisat
- Englischer Name
- Methyl 2-methoxy-5-sulfamoylbenzoate
- Summenformel
- C9H11NO5S
- Molmasse
- 245.25
Namen und Synonyme
Methyl 2-methoxy-5-sulfamoylbenzoateMethyl 5-(Aminosulfonyl)-2-methoxybenzoateMethyl 5-sulfamoyl-o-anisateMethyl 5-sulphamoyl-o-anisateDTXSID4057718F8XVA6KYT64-METHOXY-3-(METHOXYCARBONYL)BENZENESULFONAMIDEBenzoic acid, 5-(aminosulfonyl)-2-methoxy-, methyl esterDTXCID5031507SULPIRIDE IMPURITY B [EP IMPURITY]SULPIRIDE IMPURITY B (EP IMPURITY)RefChem:157707
Weitere Namen anzeigen
Sulpride Impurity BMethyl2-Methoxy-5-SSulpiride Impurity B(EP)Sulpiride impurity B CRS2-Methoxy-5-sulfamoylbenzoicSulpiride impurity B (S2192000)Methyl[5-Amino Sulfonyl-2-Methoxy]Methyl 2-Methoxy-5-sulphamoylbenzoa
33045-52-2Sulpiride EP impurity BSulpiride Impurity B2-Methoxy-5-sulfamoylbenzoic Acid Methyl EsterMFCD013175425-(Aminosulfonyl)-2-methoxy-benzoic Acid Methyl EsterBBL034810Methyl 2-Methoxy-5-sulphamoylbenzoate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 104 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 347
Physikochemische Eigenschaften
- Schmelzpunkt
- 175 · 175-177 °C (lit.)
- Siedepunkt
- 439.8 · 439.8±55.0 °C(Predicted)
- Dichte
- 1.36 · 1.360±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 9.94 · 9.94±0.60(Predicted)
- Farbe
- White to Off-White
- InChI
- InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)
- InChIKey
- MKDYDRQLKPGNNU-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC(S(N)(=O)=O)=CC=C1OC
- LogP
- 0.36 · 0.36
- CAS Datenbank
- 33045 · 33045-52-2(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 23.1% (3 of 13) of reports.
Warning
H302 (69.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 13 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20695
Hazard Classes and CategoriesAcute Tox. 4 (69.2%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2922500090
- hazard_code
- Xi
- hazard_note
- Irritant
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenMethyl 2-methoxy-5-sulfamoylbenzoate is a reactant used in the preparation of many pharmaceutical compounds used as anticoagulants, HCV NS5B polymerase inhibitors, therapeutic drugs for treatment of neurodegenerative diseases and oral hypog lycemic agents.
Darstellung
synthetischeMethyl 2-methoxy-5-aminosulfonyl benzoate is an important intermediate for the synthesis of sulpiride, which is the main drug for treatment of psychiatric disorders such as schizophrenia and depression. The synthetic route of methyl 2-methoxy-5-aminosulfonyl benzoate is composed mainly of etherification (phenol hydroxyl), sulfonyl chloride, amination and esterification, which prepared successfully with the help of salicylic acid and methyl salicylate as precursor. The raw materials of the synthetic route are salicylic acid and methyl salicylate, which was synthesized by etherification (phenol hydroxyl), sulfonyl chloride, amination and esterification.synthetic procedure of Methyl 2-Methoxy-5-Aminosulfonyl Benzoate
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