Bensuldazic Acid

Base Information

• Chemical Name: Bensuldazic Acid
• CAS No.: 1219-77-8
• Molecular Formula: C12H14 N2 O2 S2
• Molecular Weight: 282.387
• UNII: R8L0T98P0J
• DSSTox Substance ID: DTXSID10153435
• Nikkaji Number: J7.461F
• Wikidata: Q27287971
• NCI Thesaurus Code: C72090
• ChEMBL ID: CHEMBL2105578
• Mol file: 1219-77-8.mol

Synonyms:Bensuldazic Acid;1219-77-8;Defungit;Ujothion;BensuldazicAcid;Acido bensuldazico;Acide bensuldazique;Acidum bensuldazicum;Bensuldazic acid [INN:BAN];2-(5-benzyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid;Acide bensuldazique [INN-French];Acido bensuldazico [INN-Spanish];Acidum bensuldazicum [INN-Latin];BRN 1082178;UNII-R8L0T98P0J;R8L0T98P0J;C12H14N2O2S2;D 4720;5-Benzyldihydro-6-thioxo-2H-1,3,5-thiadiazine-3(4H)-acetic acid;2H-1,3,5-Thiadiazine-3(4H)-acetic acid, dihydro-5-(phenylmethyl)-6-thioxo-;2-(5-Benzyl-6-thioxo-1,3,5-thiadiazinan-3-yl)acetic acid;5-Benzyl-6-thioxodihydro-2H-1,3,5-thiadiazine-3(4H)-acetic acid;2H-1,3,5-Thiadiazine-3(4H)-acetic acid, dihydro-5-benzyl-6-thioxo-;(5-benzyl-6-thioxo-1,3,5-thiadiazinan-3-yl)acetic acid;Bensuldazic acid [BAN:INN];BENSULDAZIC ACID [MI];SCHEMBL149570;BENSULDAZIC ACID [INN];CHEMBL2105578;BENSULDAZIC ACID [MART.];DTXSID10153435;BAA21977;STL577246;AKOS034122418;LS-150140;EN300-1270281;Q27287971;Z2049906159;2-(5-Benzyl-6-thioxo-1,3,5-thiadiazinan-3-yl)aceticacid;2-[5-(Phenylmethyl)-6-sulfanylidene-1,3,5-thiadiazinan-3-yl]acetic acid;2H-1,3,5-Thiadiazine-3(4H)-acetic acid, 5-benzyldihydro-6-thioxo-;Dihydro-5-(phenylmethyl)-6-thioxo-2H-1,3,5-thiadiazine-3(4H)-acetic acid

Chemical Property of Bensuldazic Acid

Chemical Property:

• Vapor Pressure: 1E-09mmHg at 25°C
• Melting Point: 152°
• Boiling Point: 472.3°C at 760 mmHg
• PKA: 3.62±0.10(Predicted)
• Flash Point: 239.4°C
• PSA: 101.17000
• Density: 1.43g/cm³
• LogP: 1.69770
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 282.04967004
• Heavy Atom Count: 18
• Complexity: 319

Purity/Quality:

97% ^*data from raw suppliers

BENSULDAZIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1N(CSC(=S)N1CC2=CC=CC=C2)CC(=O)O

Technology Process of Bensuldazic Acid

There total 7 articles about Bensuldazic 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:

glycine (56-40-6,18875-39-3,25718-94-9) + Benzyl-hydroxymethyl-dithiocarbamic acid hydroxymethyl ester (1027986-95-3) → 3-benzyl-5-(carboxymethyl)tetrahydro-(2H)-1,3,5-thiadiazine-2-thione (1219-77-8)

Guidance literature:

With phosphate buffer; In ethanol; water; for 4h; Yield given; pH 7.8;

DOI:10.1016/0223-5234(96)80450-8

Reference yield:

benzylamine (100-46-9) → 3-benzyl-5-(carboxymethyl)tetrahydro-(2H)-1,3,5-thiadiazine-2-thione (1219-77-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium hydroxide / water / 4 h / 20 °C

2.1: water / 2 h / 20 °C

2.2: 6 h / 20 °C / pH 7.8

With potassium hydroxide; In water;

DOI:10.1016/j.tetlet.2017.03.075

Reference yield:

benzylamine (100-46-9) → 3-benzyl-5-(carboxymethyl)tetrahydro-(2H)-1,3,5-thiadiazine-2-thione (1219-77-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) KOH / 1.) EtOH, 3 h, 2.) EtOH, H₂O, 1 h

2: phosphate buffer / ethanol; H₂O / 4 h / pH 7.8

With potassium hydroxide; phosphate buffer; In ethanol; water;

DOI:10.1016/0223-5234(96)80450-8

upstream raw materials:

carbon disulfide

formaldehyd

glycine

benzylamine

Refernces

• 1、 Wang, Xiaobin,Fu, Xincan,Chen, Min,Wang, An,Yan, Jinghua,Mei, Yudong,Wang, Mengqi,Yang, Chunlong. "Novel 1,3,5-thiadiazine-2-thione derivatives containing a hydrazide moiety: Design, synthesis and bioactive evaluation against phytopathogenic fungi in vitro and in vivo". supporting information. p. 1419 - 1422. Retrieved 2019/04/10.
• 2、 Aboul-Fadl,El-Shorbagi. "New prodrug approach for amino acids and amino-acid-like drugs". . p. 165 - 169. Retrieved 2007/10/03.