ChemicalBook--->CAS DataBase List--->4093-31-6

4093-31-6

4093-31-6 Structure

4093-31-6 Structure
IdentificationMore
[Name]

Methyl 4-acetamido-5-chloro-2-methoxybenzoate
[CAS]

4093-31-6
[Synonyms]

4-ACETAMIDO-5-CHLORO-2-METHOXYBENZOIC ACID METHYL ESTER
4-ACETYLAMINO-5-CHLORO-2-METHOXY-BENZOIC ACID METHYL ESTER
LABOTEST-BB LT00441083
METHYL 4-ACETAMIDO-5-CHLORO-2-METHOXYBENZOATE
METHYL 4-ACETAMIDO-5-CHLORO-O-ANISATE
4-(acetylamino)-5-chloro-2-methoxy-benzoicacimethylester
Methyl 5-chloro-4-acetamino-2-methoxybenzoate
4-Acethylamino-2-Methoxy-5-Nitro Benzoic acid Methyl Ester
5-Chloro-4-acetamid-2-methoxy methyl benzoate
5-Chloro-4-acetamido-2-methoxybenzoic acid methylester
Methyl-2-methoxy-4-acetylamino-5-chlorobenzoate
Acetamido-5-chloro-2-methoxybenzoicacidmethylester
METHYL 4-(ACETYLAMIDO)-5-CHLORO-2-METHOXYBENZOATE
2-METHOXY-4-ACETAMIDO-5-CHLOROBENZOICACIDMETHYLESTER
5-CHLOROMETHOPABATE
N-ACETYL-4-AMINO-5-CHLORO-2-METHOXYBENZOIC ACID, METHYL ESTER
Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester
METHYL 4-ACETAMIDO-5-CHLORO-2-METHOXYBENZOATE, 99+%
2-Methoxy-4-(acetylamino)-5-chlorobenzoic acid methyl ester
[EINECS(EC#)]

223-840-1
[Molecular Formula]

C11H12ClNO4
[MDL Number]

MFCD00048191
[Molecular Weight]

257.67
[MOL File]

4093-31-6.mol
Chemical PropertiesBack Directory
[Appearance]

white to light beige fine crystalline powder
[Melting point ]

153-156 °C
[Boiling point ]

440.2±45.0 °C(Predicted)
[density ]

1.3248 (rough estimate)
[refractive index ]

1.6000 (estimate)
[storage temp. ]

2-8°C
[solubility ]

DMSO (Slightly), Methanol (Slightly)
[form ]

Solid
[pka]

13.16±0.70(Predicted)
[color ]

White to Off-White
[Water Solubility ]

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 20℃
[CAS DataBase Reference]

4093-31-6(CAS DataBase Reference)
[EPA Substance Registry System]

4093-31-6(EPA Substance)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302+H312+H332
[Precautionary statements ]

P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
[Hazard Codes ]

Xn
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[WGK Germany ]

3
[TSCA ]

Yes
[REACH Registrations]

Active
[HS Code ]

29242990
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Dimethyl sulfate-->Methyl formate-->Methyl p-acetaminosalicylate-->4-Amino-5-chloro-2-ethoxybenzoic acid-->Methyl 4-acetamido-2-hydroxybenzoate-->Methyl 4-acetamido-2-methoxybenzoate-->Methyl 4-amino-2-methoxybenzoate-->Acetyl chloride-->4-Amino-5-chloro-2-methoxybenzoic acid-->Methyl 4-aminosalicylate-->Acetic anhydride-->4-Aminosalicylic acid-->Acetic acid
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

Methyl 4-acetamido-5-chloro-2-methoxybenzoate(4093-31-6).msds
Hazard InformationBack Directory
[Chemical Properties]

white to light beige fine crystalline powder
[Uses]

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

Methyl 4-acetamido-2-methoxybenzoate

4093-29-2

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

4093-31-6

General procedure for the synthesis of methyl 4-acetamido-5-chloro-2-methoxybenzoate from methyl 4-acetamido-2-methoxybenzoate: 136g of N,N-dimethylformamide (DMF) was added as solvent in a 1L reaction flask, followed by the addition of 50g of methyl 4-acetamido-2-methoxybenzoate, and stirred until it was completely dissolved. To the solution was added 50 g of N-chlorosuccinimide (NCS), which was slowly heated to 40 °C and the reaction was maintained at this temperature for 5 hours. The reaction temperature was then raised to 65 °C and the reaction continued for 4 hours. Upon completion of the reaction, the reaction mixture was cooled to 0 °C and thermo-crystallization was carried out for 8 h. The crude product of methyl 4-acetamido-5-chloro-2-methoxybenzoate was obtained, while the mother liquor of N,N-dimethylformamide was recovered. The crude product was dissolved in 100 g of deionized water, heated to 50 °C and kept for 4 hours, then cooled to 5 °C for filtration. The filtered solid was dried to obtain a white crystalline product, methyl 4-acetamido-5-chloro-2-methoxybenzoate 52.1 g, with a molar yield of 90.3% and HPLC purity ≥99.8%.

[References]

[1] Patent: CN105523952, 2016, A. Location in patent: Paragraph 0029
[2] Journal of the American Chemical Society, 2006, vol. 128, # 23, p. 7416 - 7417
[3] Archiv der Pharmazie, 1980, vol. 313, # 4, p. 297 - 300
[4] Letters in Drug Design and Discovery, 2012, vol. 9, # 5, p. 489 - 493
Spectrum DetailBack Directory
[Spectrum Detail]

Methyl 4-acetamido-5-chloro-2-methoxybenzoate(4093-31-6)IR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

Methyl 4-acetamido-5-chloro-2-methoxybenzoate, 99+%(4093-31-6)
[Alfa Aesar]

Methyl 4-acetamido-5-chloro-2-methoxybenzoate, 98%(4093-31-6)
[Sigma Aldrich]

4093-31-6(sigmaaldrich)
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