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Basic information
- CAS
4093-29-2- Standard SMILES
COC(=O)c1ccc(NC(C)=O)cc1OC- InChIKey
OERVVBDWGVOBIS-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- Methyl 4-(acetylamino)-2-methoxybenzoate
- IUPAC
- methyl 4-acetamido-2-methoxybenzoate
- English name
- Methyl 4-acetamido-2-methoxybenzoate
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
4093-29-2- PubChem CID
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Melting point
- 128 to · 128.0 to 132.0 °C
- Boiling point
- 417.5 · 417.5±35.0 °C(Predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Sparingly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 14.09 · 14.09±0.70(Predicted)
- color
- 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 DataBase Reference
- 4093 · 4093-29-2(CAS DataBase Reference)
- FDA UNII
- 4 UJW899BA · W4UJW899BA
- UNSPSC Code
- 41116107 · 41116107
- NACRES
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
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.
Hazard information
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%)
Regulatory information
Regulatory InformationStatus: Active Update: 06-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18302
Safety data
Chemistry & industry
Applications
UsesMethyl 4-acetamido-2-methoxybenzoate (Metoclopramide EP Impurity D) is an impurity of bromopride (B686645), which is an antiemetic.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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