Basic information
- CAS
174775-48-5- Standard SMILES
CCOC(=O)c1cc2cc(N)ccc2o1- InChIKey
YFFLLDHEEWSHQG-UHFFFAOYSA-N- Molecular formula
- C11H11NO3
- Average molar mass
- 205.21 g/mol
- Monoisotopic mass
- 205.07389321
Names & identifiers
- Preferred name
- Ethyl 5-aminobenzofuran-2-carboxylate
- IUPAC
- ethyl 5-amino-1-benzofuran-2-carboxylate
- English name
- Ethyl 5-aminobenzofuran-2-carboxylate
- Molecular formula
- C11H11NO3
- Molecular weight
- 205.21
Names & synonyms
174775-48-5Ethyl 5-aminobenzofuran-2-carboxylate2-BENZOFURANCARBOXYLIC ACID, 5-AMINO-, ETHYL ESTERQNA7K2K6RXDTXSID60431558RefChem:138811DTXCID10382389Ethyl 5-Amino-1-benzofuran-2-carboxylateMFCD08275091Ethyl 5-aminobenzo[b]furan-2-carboxylateUNII-QNA7K2K6RX5-aminobenzofuran-2-carboxylic acid ethyl ester
Show more names
5-Amino-2-(ethoxycarbonyl)-1-benzofuran, Ethyl 5-amino-1-benzofuran-2-carboxylateVilazodone INT 5ETHYL 5-AMINOBENZOFURAN-2-CARBOXYLAT5-Amino-2-(ethoxycarbonyl)-1-benzofura5-Amino-2-(ethoxycarbonyl)-1-benzofuranethyle5-aminobenzo[b]furan-2-carboxylateEthyl 5-amino-1-benzofuran-2-carboxylate (en)Ethyl-5-amino--1-benzofuran-2-carboxylate Hcl
CS-M1412CB-0818PB17511AC-258765-AMINO-BENZOFURAN-2-CARBOXYLIC ACID ETHYL ESTERethyl 5-aminobenzo[d]furan-2-carboxylate5-Aminobenzofuran-2-carboxylic acid ethyl ester; Ethyl 5-aminobenzofuran-2-carboxylate;ethyl-5-amino-1-benzofuran-2-carboxylate
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 244
Physicochemical properties
- Melting point
- 54 · 54-56°C
- Boiling point
- 348.1 · 348.1±22.0 °C(Predicted)
- Density
- 1.258 · 1.258±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- soluble in Chloroform, DMSO
- form
- Powder
- pka
- 3.32 · 3.32±0.10(Predicted)
- color
- Beige
- FDA UNII
- 7 K2K6RX · QNA7K2K6RX
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2932990090 · 2932990090
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2932990090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 5-amino-1-benzofuran-2-carboxylate is used as an synthetic intermediate in the preparation of indolebutylpiperazines, a class of dual 5-HT1A receptor agonists and serotonin reuptake inhibitors. Ethyl 5-amino-1-benzofuran-2-carboxylate was also used as a potential radiolabelled analog for melanoma imaging and targeted radiotherapy.
UsesEthyl 5-aminobenzofuran-2-carboxylate is used as an synthetic intermediate in the preparation of indolebutylpiperazines, a class of dual 5-HT1A receptor agonists and serotonin reuptake inhibitors. Ethyl 5-amino-1-benzofuran-2-carboxylate was also used as a potential radiolabelled analog for melanoma imaging and targeted radiotherapy.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
15 records
Compound notes
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