Methyl-4-acetamido-5-chlor-o-anisat

Methyl 4-acetamido-5-chloro-2-methoxybenzoate

HCID 77721

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Grundinformationen

CAS: 4093-31-6
Standard-SMILES: COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC
InChIKey: OUEXNQRVYGYGIK-UHFFFAOYSA-N
Summenformel: C11H12ClNO4
Durchschnittliche Molmasse: 257,67 g/mol
Monoisotopische Masse: 257,04548554

Namen und Bezeichner

Bevorzugter Name: Methyl 4-acetamido-5-chloro-2-methoxybenzoate
IUPAC: methyl 4-acetamido-5-chloro-2-methoxybenzoate
Lokaler Name: Methyl-4-acetamido-5-chlor-o-anisat
Englischer Name: Methyl 4-acetamido-5-chloro-2-methoxybenzoate
Summenformel: C11H12ClNO4
Molmasse: 257.67

Namen und Synonyme

Methyl 4-acetamido-5-chloro-2-methoxybenzoate4093-31-6Methyl 4-acetamido-5-chloro-o-anisateBenzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl esterDTXSID60577403D7Z5O4UXAmethyl 2-methoxy-4-acetamido-5-chlorobenzoateEINECS 223-840-1DTXCID3031529EC 223-840-1methyl 2-methoxy-4-acetylamino-5-chlorobenzoateMETOCLOPRAMIDE IMPURITY B [EP IMPURITY]

Weitere Namen anzeigen

MetoclopraMide Related CoMpound Blfn 642-23-95-CHLOROMETHOPABATELABOTEST-BB LT00441083MetoclopraMide chlorideMetoclopramide RC B (USP)Metoclopramide BP Impurity BMethyl 4-(Acetylamino)-5-chloro-2-m

METOCLOPRAMIDE IMPURITY B (EP IMPURITY)RefChem:816095223-840-1Metoclopramide EP Impurity BMFCD00048191methyl 5-chloro-4-acetamido-2-methoxybenzoateMethyl 4-Acetylamino-5-chloro-2-methoxybenzoateMetocloprBmide EP Impurity B

Datenbank-Bezeichner

CAS: 4093-31-6
PubChem CID: 77721
DTXSID: DTXSID6057740
ChEMBL: CHEMBL3561753
UNII: 3D7Z5O4UXA
EC Number: 223-840-1
Nikkaji: J61.603F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 64,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 297

Physikochemische Eigenschaften

Schmelzpunkt: 153 · 153-156 °C
Siedepunkt: 440.2 · 440.2±45.0 °C(Predicted)
Dichte: 1.3248 · 1.3248 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 13.16 · 13.16±0.70(Predicted)
Farbe: White to Off-White
Wasserlöslichkeit: 1.14 g/L · 1.14g/L at 25℃
InChI: InChI=1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)
InChIKey: OUEXNQRVYGYGIK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC
LogP: 1.49 at · 1.49 at 20℃
CAS Datenbank: 4093 · 4093-31-6(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester (4093-31-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 25% (15 of 60) of reports.

Warning

H302 (68.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 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: 13-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22824

Hazard Classes and CategoriesAcute Tox. 4 (68.3%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29242990
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 24/25-36-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester: INACTIVE

Anwendungen

VerwendenMethyl 4-Acetylamino-5-chloro-2-methoxybenzoate is an biotransformed metabolite of Metoclopramide (M338685), an dopamine D2 receptor antagonist and antiemetic agent.