Basic information
- CAS
20780-76-1- Standard SMILES
O=C1Nc2ccc(I)cc2C1=O- InChIKey
OEUGDMOJQQLVAZ-UHFFFAOYSA-N- Molecular formula
- C8H4INO2
- Average molar mass
- 273.03 g/mol
- Monoisotopic mass
- 272.92867637
Overview
5-Iodoisatin is a member of indoles. It has a role as an anticoronaviral agent.
Names & identifiers
- Preferred name
- 5-Iodoisatin
- IUPAC
- 5-iodo-1H-indole-2,3-dione
- English name
- 5-IODOISATIN
- Molecular formula
- C8H4INO2
- Molecular weight
- 273.03
Names & synonyms
5-Iodoisatin20780-76-15-Iodo-1H-indole-2,3-dioneDTXSID50174866RefChem:536315DTXCID7097357244-035-15-iodoindoline-2,3-dione1H-Indole-2,3-dione, 5-iodo-5-iodo-2,3-dihydro-1H-indole-2,3-dione5-Iodo-2,3-indolinedioneMFCD00016899
Show more names
NSC 925155-Iodoisatine5-Iodoisatin>5-Iodoisatin 98%5-Iodo-2,3-dioxoin-doline5-Iodo-1H-indol-2,3-dione
5-Iodoindole-2,3-dioneNSC92515EINECS 244-035-15-Iodo-1H-indole-2,3-dione #NSC-92515F0348-1933AC-29452SR-01000550633-1
Database identifiers
- CAS
20780-76-1- PubChem CID
- 88695
- DTXSID
DTXSID50174866- ChEMBL
CHEMBL325480- ChEBI
CHEBI:149903- EC Number
- 244-035-1
- Nikkaji
- J225.333J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 241
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 276 · 276-280 °C(lit.)
- Density
- 2.106 · 2.106±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to crystal
- pka
- 8.87 · 8.87±0.20(Predicted)
- color
- Orange to Brown to Dark red
- Water Solubility
- Soluble acetone, acetic acid, ethanol. Insoluble in water.
- Sensitive
- Light Sensitive
- BRN
- 131248 · 131248
- InChI
- 1S/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
- InChIKey
- OEUGDMOJQQLVAZ-UHFFFAOYSA-N
- SMILES
- Ic1ccc2NC(=O)C(=O)c2c1
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29337900
- risk_code
- 22-36/37/38-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- LIGHT SENSITIVE
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H317-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Iodoisatin undergoes condensation reaction with phenol yields 5-iodophenolisatin, malonic acid yields 6-iodo-2-quinolone-4-carboxylic acid.
General Description5-Iodoisatin undergoes condensation reaction with: phenol yields 5-iodophenolisatinmalonic acid yields 6-iodo-2-quinolone-4-carboxylic acid
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
Career Henan Chemica Co
Related reactions
170 records
Compound notes
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