Basic information
- CAS
1951-26-4- Standard SMILES
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1- InChIKey
PNFMEGSMKIHDFZ-UHFFFAOYSA-N- Molecular formula
- C19H16I2O3
- Average molar mass
- 546.1 g/mol
- Monoisotopic mass
- 545.91889
Overview
(2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone is a member of benzofurans.
Names & identifiers
- Preferred name
- (2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone
- IUPAC
- (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
- English name
- 2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran
- Molecular formula
- C19H16I2O3
- Molecular weight
- 546.14
Names & synonyms
(2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketoneRefChem:3955571951-26-42-butyl-3-(3,5-diiodo-4-hydroxy benzoyl) benzofuran2-Butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofuran(2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)methanoneAmiodarone EP Impurity DL-33733-(4-Hydroxy-3,5-diiodo)-benzoyl-2-butyl benzofuranMFCD02675787Methanone, (2-butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)-(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
Show more names
NSC 85437EINECS 217-773-7AMIODARONE EP IMP D2,3,DIIODO BENZO FURAN2-BUTYL-3-(3,5-DIIODO-4-Amiodarone impurity EP-DAMiodarone Related CoMpound DAmiodarone Related Compound 22-Butyl-3-(3,5-Diiodo-4-hydroxy
(2-Butyl-benzofuran-3-yl)-(4-hydroxy-3,5-diiodo-phenyl)-methanoneD8YC83C05NL 3373NSC854372-Butyl-3-(4-hydroxy-3,5-diiodobenzoyl)benzofuranNSC-854372-n-butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofuran4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenol
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 432
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Amiodarone
LogP5.92
Collision Cross Section190.47 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 142 · 142-144°C
- Boiling point
- 536.8 · 536.8±50.0 °C(Predicted)
- Density
- 1.864 · 1.864
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
- form
- Solid
- pka
- 4.84 · 4.84±0.25(Predicted)
- color
- Off-White to Pale Beige
- Major Application
- pharmaceuticalpharmaceutical small molecule
- InChI
- InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 80% (8 of 10) of all reports.
Warning
H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: (2-butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone (EC: 217-773-7)
Hazard Classes and CategoriesSkin Irrit. 2 (10%)
Safety data
- wgk
- 3
- hs_code
- 2932996560
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofuran (Amiodarone EP Impurity D) is a related compound of Amiodarone, a non-selective ion channel blocker.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Related reactions
3 records
Compound notes
Loading…