Basic information
- CAS
88255-01-0- Standard SMILES
CCCSc1ccc([N+](=O)[O-])c(NC(=NCCS(=O)(=O)O)NC(=O)OC)c1- InChIKey
WCBVUETZRWGIJQ-UHFFFAOYSA-N- Molecular formula
- C14H20N4O7S2
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.07734098
Overview
Netobimin is a small molecule drug. Netobimin has a monoisotopic molecular weight of 420.08 Da.
Names & identifiers
- Preferred name
- Netobimin
- IUPAC
- 2-[[(methoxycarbonylamino)-(2-nitro-5-propylsulfanylanilino)methylidene]amino]ethanesulfonic acid
- English name
- NETOBIMIN
- Molecular formula
- C14H20N4O7S2
- Molecular weight
- 420.46
Names & synonyms
Show more names
Database identifiers
- CAS
88255-01-0- PubChem CID
- 71449
- DTXSID
DTXSID20236925- ChEMBL
CHEMBL2105153- UNII
- U30C54N3MU
- EC Number
- 686-284-2
- Nikkaji
- J134.938D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 630
Physicochemical properties
- Melting point
- 215 ° · 215° (dec)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 7.18 · 7.18±0.46(Predicted)
- CAS DataBase Reference
- 88255 · 88255-01-0(CAS DataBase Reference)
- FDA UNII
- 30 C54N3MU · U30C54N3MU
- Symbol(GHS)
- 8 · GHS08,GHS07,GHS06
- Signal word
- Danger
- Hazard statements
- 330 · H330-H372-H319-H361
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501-P260-P264-P270-P314-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
GHS classification
GHS Classification
Danger
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P203, P260, P264, P264+P265, P270, P271, P280, P284, P304+P340, P305+P351+P338, P316, P318, P319, P320, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Ethanesulfonic acid, 2-(methoxycarbonyl)amino2-nitro-5-(propylthio)phenylaminomethyleneamino-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07,GHS06
- Hazard statements
- H330-H372-H319-H361
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501-P260-P264-P270-P314-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Applications
UsesPhenylguanidine anthelmintic. Anthelmintic.
Preparation methods
PreparationNevirapine was prepared by reacting 2-chloro-N-(2-chloro-4-methyl-3-pyridyl)-3-pyridinecarbosilane with cyclopropylamine and cyclizing. The amination reaction was carried out at 130–150 °C for 5–8 hours using diethylene glycol dimethyl ether as the solvent and alkaline earth metals, zinc oxides, or hydroxides such as calcium oxide as the catalyst. The cyclization reaction also used diethylene glycol dimethyl ether as the inert solvent and sodium hydride as the catalyst, at 120–150 °C for 30–90 minutes. The solution was then distilled off, and the residue was hydrolyzed at 20–90 °C. After cooling, the hydrolysis residue was mixed with an inert solvent and an organic acid and stirred at 5–50 °C for 30–90 minutes. The product existed as a suspension. Separation, washing with water, and washing with alcohol yielded the target product, with a theoretical yield of 81.7–83.5%.
Upstream & downstream products
Downstream products
Suppliers54 total
Related reactions
No reaction records under the current filter.
Compound notes
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