Iodosulfuron-methyl-sodium

Base Information

• Chemical Name: Iodosulfuron-methyl-sodium
• CAS No.: 144550-36-7
• Molecular Formula: C14H13IN5NaO6S
• Molecular Weight: 529.247
• European Community (EC) Number: 604-422-1
• UNII: V040QSW5XF
• ChEMBL ID: CHEMBL3560439
• DSSTox Substance ID: DTXSID2034673
• Wikidata: Q27155588
• Mol file: 144550-36-7.mol

Synonyms:Iodosulfuron-methyl-sodium;144550-36-7;Iodosulfuron-methyl Sodium;Methyl 4-iodo-2-[3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)ureidosulfonyl]benzoate sodium salt;DTXSID2034673;sodium;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide;Iodosulfuron-methyl sodium 100 microg/mL in Acetonitrile;METHYL 4-IODO-2-(3-(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)UREIDOSULFONYL)BENZOATE SODIUM SALT;Iodosulfuron methyl sodium;SCHEMBL116869;CHEMBL3560439;DTXCID0014673;Iodosulfuron Methyl Ester Sodium;JUJFQMPKBJPSFZ-UHFFFAOYSA-M;XFWOTCACTPMVSB-UHFFFAOYSA-M;Tox21_300726;MFCD06636642;AKOS015900340;AKOS015963513;AKOS025311212;AE-F115008;IODOSULFURON-METHYL-SODIUM [MI];NCGC00164458-01;NCGC00254632-01;AC-18029;Iodosulfuron Methyl Ester Sodium (~90%);DB-042738;CAS-144550-36-7;Iodosulfuron-methyl-sodium, CAS#144550-36-7;Q27155588;Iodosulfuron-methyl-sodium, PESTANAL(R), analytical standard;4-IODO-2-(((((4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMINO)CARBONYL)AMINO)SULFONYL)BENZOIC ACID METHYL ESTER SODIUM SALT (1:1);sodium (5-iodo-2-(methoxycarbonyl)phenylsulfonyl)(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoyl)amide;sodium {[5-iodo-2-(methoxycarbonyl)phenyl]sulfonyl}[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide

Chemical Property of Iodosulfuron-methyl-sodium

Chemical Property:

• Melting Point: 152°
• PKA: Dissociation constant (pKa at 20 °C) 3.22 (Under strong acidic conditions – pH 2 – formation of iodosulfuron‐methyl)
• PSA: 149.06000
• LogP: 2.42070
• Storage Temp.: 0-6°C
• Solubility.: Solubility in organic solvents (g/l at 20 °C) Acetonitrile 52 Ethyl acetate 23 n‐Heptane 0.001 Methanol 12 2‐Propanol 4.4 Toluene 2.1
• Water Solubility.: Solubility in water (g/l at 20 °C) 0.16 (pH 5) 25.0 (pH 7) 65.0 (pH 9).
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 528.95290
• Heavy Atom Count: 28
• Complexity: 651

Purity/Quality:

98%, ^*data from raw suppliers

IodosulfuronMethylEsterSodium ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 50/53
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=NC(=N1)OC)NC(=O)[N-]S(=O)(=O)C2=C(C=CC(=C2)I)C(=O)OC.[Na+]
• Uses: Iodosulfuron Methyl Ester Sodium is used as a pesticide.

Technology Process of Iodosulfuron-methyl-sodium

There total 6 articles about Iodosulfuron-methyl-sodium 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-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]benzoate (144550-06-1) → methyl 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino] carbonyl]amino]sulfonyl]benzoate sodium salt (144550-36-7)

Guidance literature:

With sodium hydroxide; In acetone; at 0 ℃; for 0.5h;

Reference yield:

2-methoxycarbonyl-5-iodobenzenesulfochloride → methyl 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino] carbonyl]amino]sulfonyl]benzoate sodium salt (144550-36-7)

Guidance literature:

Multi-step reaction with 3 steps

1: ammonia / tetrahydrofuran / 20 °C

2: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 3 h / 20 °C

3: sodium hydroxide / acetone / 0.5 h / 0 °C

With ammonia; 1,8-diazabicyclo[5.4.0]undec-7-ene; sodium hydroxide; In tetrahydrofuran; acetone; acetonitrile;

Reference yield:

2-methoxycarbonyl-5-iodobenzenesulfonamide (144550-79-8) → methyl 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino] carbonyl]amino]sulfonyl]benzoate sodium salt (144550-36-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 3 h / 20 °C

2: sodium hydroxide / acetone / 0.5 h / 0 °C

With 1,8-diazabicyclo[5.4.0]undec-7-ene; sodium hydroxide; In acetone; acetonitrile;

upstream raw materials:

2-methoxycarbonyl-5-iodobenzenesulfonamide

methyl 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]benzoate

2-acetylamino-4-iodobenzoic acid

methyl 2-amino-4-iodobenzoate

Refernces