Grundinformationen
- CAS
4093-29-2- Standard-SMILES
COC(=O)c1ccc(NC(C)=O)cc1OC- InChIKey
OERVVBDWGVOBIS-UHFFFAOYSA-N- Summenformel
- C11H13NO4
- Durchschnittliche Molmasse
- 223,22 g/mol
- Monoisotopische Masse
- 223,0844579
Namen und Bezeichner
- Bevorzugter Name
- Methyl 4-(acetylamino)-2-methoxybenzoate
- IUPAC
- methyl 4-acetamido-2-methoxybenzoate
- Lokaler Name
- Methyl-4-(acetylamino)-o-anisat
- Englischer Name
- Methyl 4-acetamido-2-methoxybenzoate
- Summenformel
- C11H13NO4
- Molmasse
- 223.23
Namen und Synonyme
4093-29-2methyl 4-(acetylamino)-2-methoxybenzoateMethyl 4-(acetylamino)-o-anisateW4UJW899BABenzoic acid, 4-(acetylamino)-2-methoxy-, methyl esterEINECS 223-839-6METOCLOPRAMIDE IMPURITY D [EP IMPURITY]METOCLOPRAMIDE IMPURITY D (EP IMPURITY)RefChem:815968223-839-6Methyl 4-acetamido-2-methoxybenzoateMethyl4-acetamido-2-methoxybenzoate
Weitere Namen anzeigen
MetoclopraMide Related CoMpound DMetoclopramide RC D (USP)Metoclopramide BP Impurity D4-ACETYLAMINO-2-METHOXYBENZOATEMetoclopramide related Complex DCinibide Tartaric acid impurity 34
Metoclopramide EP Impurity DMethyl 4-acetamido-o-anisateMFCD00065258DTXSID7057739MetocloprDmide EP Impurity DUNII-W4UJW899BA4-acetamido-2-methoxybenzoic acid methyl esterMethyl 4-Acetamido-2-Methoxy-Benzoate
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 64,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 267
Physikochemische Eigenschaften
- Schmelzpunkt
- 128 to · 128.0 to 132.0 °C
- Siedepunkt
- 417.5 · 417.5±35.0 °C(Predicted)
- Dichte
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Sparingly), Methanol (Slightly), Water (Slightly)
- Aggregatzustand
- Solid
- pka
- 14.09 · 14.09±0.70(Predicted)
- Farbe
- Off-White to Light Beige
- InChI
- InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13)
- InChIKey
- OERVVBDWGVOBIS-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(NC(C)=O)C=C1OC
- CAS Datenbank
- 4093 · 4093-29-2(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 1.8% (1 of 56) of reports.
Warning
H302 (96.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (23.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (73.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 56 reports by companies.；There are 5 notifications provided by 55 of 56 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 06-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18302
Hazard Classes and CategoriesAcute Tox. 4 (96.4%)；Skin Irrit. 2 (23.2%)；Eye Irrit. 2 (73.2%)
Regulatorische Informationen
Regulatory InformationStatus: Active Update: 06-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18302
Chemie und Industrie
Anwendungen
VerwendenMethyl 4-acetamido-2-methoxybenzoate (Metoclopramide EP Impurity D) is an impurity of bromopride (B686645), which is an antiemetic.
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