4-[(1,1-Dioxo-1lambda6,4-thiazinan-4-YL)methyl]benzoic acid

Base Information

• Chemical Name: 4-[(1,1-Dioxo-1lambda6,4-thiazinan-4-YL)methyl]benzoic acid
• CAS No.: 465514-21-0
• Molecular Formula: C12H15NO4S
• Molecular Weight: 269.321
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80380655
• Nikkaji Number: J3.155.096C
• Mol file: 465514-21-0.mol

Synonyms:465514-21-0;4-[(1,1-DIOXO-1LAMBDA6,4-THIAZINAN-4-YL)METHYL]BENZOIC ACID;4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzoic acid;4-[(1,1-Dioxidothiomorpholin-4-yl)methyl]benzoic acid;4-((1,1-Dioxidothiomorpholino)methyl)benzoic acid;4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]benzoic acid;Maybridge3_002493;4-[(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-methyl]benzenecarboxylic acid;4-BROMOSALICYLANILIDE;Oprea1_497360;SCHEMBL2518712;DTXSID80380655;HMVAVIKQXATKEL-UHFFFAOYSA-N;HMS1438B07;4-[(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]benzoic acid;MFCD03086503;AKOS005071259;IDI1_013880;CS-0268135;FT-0617300;EN300-1196926;8Y-0806;A827071;4-(1,1-dioxo-thiomorpholin-4-ylmethyl)-benzoic acid;4-[(1,1-Dioxo-4-thiazinan-4-yl)methyl]benzenecarboxylic acid;4-[(1,1-Dioxo-1lambda6,4-thiazinan-4-yl)-methyl]benzenecarboxylic acid

Chemical Property of 4-[(1,1-Dioxo-1lambda6,4-thiazinan-4-YL)methyl]benzoic acid

Chemical Property:

• Vapor Pressure: 2.52E-11mmHg at 25°C
• Melting Point: 222 °C
• Boiling Point: 512.4°C at 760 mmHg
• Flash Point: 263.7°C
• PSA: 83.06000
• Density: 1.381g/cm³
• LogP: 1.63390
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 269.07217913
• Heavy Atom Count: 18
• Complexity: 379

Purity/Quality:

97% ^*data from raw suppliers

4-[(1,1-Dioxidothiomorpholin-4-yl)methyl]benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

Useful:

• Canonical SMILES: C1CS(=O)(=O)CCN1CC2=CC=C(C=C2)C(=O)O

Technology Process of 4-[(1,1-Dioxo-1lambda6,4-thiazinan-4-YL)methyl]benzoic acid

There total 2 articles about 4-[(1,1-Dioxo-1lambda6,4-thiazinan-4-YL)methyl]benzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

methyl 4-((1,1-dioxidothiomorpholino)methyl)benzoate → 4-((1,1-dioxidothiomorpholino)methyl)benzoic acid (465514-21-0)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; methanol; at 20 ℃;

Reference yield:

Methyl 4-(bromomethyl)benzoate (2417-72-3) → 4-((1,1-dioxidothiomorpholino)methyl)benzoic acid (465514-21-0)

Guidance literature:

Multi-step reaction with 2 steps

1: caesium carbonate / acetonitrile / Reflux

2: sodium hydroxide; water / tetrahydrofuran; methanol / 20 °C

With water; caesium carbonate; sodium hydroxide; In tetrahydrofuran; methanol; acetonitrile;

Reference yield: 96.0%

4-((1,1-dioxidothiomorpholino)methyl)benzoic acid (465514-21-0) + ethanol (64-17-5) → ethyl-{4-[(1,1-dioxido-4-thiomorpholinyl)methyl]phenyl}carbamate (1033418-48-2)

Guidance literature:

With diphenyl phosphoryl azide; triethylamine; In acetonitrile; at 120 ℃; for 0.416667h; under 5171.62 Torr; Microwave irradiation;

DOI:10.1071/CH12365

upstream raw materials:

Methyl 4-(bromomethyl)benzoate

Downstream raw materials:

4-(1,1-dioxo-1λ6-thiomorpholin-4-ylmethyl)-N-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-benzamide

4-{2-[4-(1,1-dioxothiomorpholin-4-ylmethyl)benzoylamino]thiazol-4-yl}-N-(4-morpholin-4-ylphenyl)benzamide

ethyl-{4-[(1,1-dioxido-4-thiomorpholinyl)methyl]phenyl}carbamate

benzyl-{4[(1,1-dioxido-4-thiomorpholinyl)methyl]phenyl}carbamate