Ethyl 2-formylpyridine-4-carboxylate
Basic information
- CAS
21908-08-7- Standard SMILES
CCOC(=O)c1ccnc(C=O)c1- InChIKey
UWXSUYORWIRRCH-UHFFFAOYSA-N- Molecular formula
- C9H9NO3
- Average molar mass
- 179.17 g/mol
- Monoisotopic mass
- 179.05824315
Names & identifiers
- Preferred name
- Ethyl 2-formylpyridine-4-carboxylate
- IUPAC
- ethyl 2-formylpyridine-4-carboxylate
- English name
- Ethyl 2-forMylisonicotinate
- Molecular formula
- C9H9NO3
- Molecular weight
- 179.17
Names & synonyms
21908-08-7ethyl 2-formylpyridine-4-carboxylateDTXSID50598962RefChem:342837DTXCID40549721Ethyl 2-formylisonicotinateMFCD13659319Ethyl2-formylisonicotinate4-Pyridinecarboxylic acid, 2-formyl-, ethyl esterSCHEMBL5366168BCP237652-formyl-isonicotinic
Show more names
1086302-formyl-4-Pyridinecarboxylic acid ethyl ester
2-formyl-pyridine-4-carboxylic acid 4-ethyl ester2-formyl-isonicotinic acid ethyl esterAKOS016002598DS-3520SB21573SY100348DB-251508CS-0043680
Database identifiers
- CAS
21908-08-7- PubChem CID
- 19600808
- DTXSID
DTXSID50598962- Nikkaji
- J2.551.022D
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 56.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 288.3 · 288.3±25.0 °C(Predicted)
- Density
- 1.204 · 1.204±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 1.2 · 1.20±0.10(Predicted)
- Appearance
- White to light yellow Solid
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300+H310+H330-H314
- Precautionary statements
- 501 · P501-P260-P270-P262-P271-P264-P280-P284-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- Hazard statements
- H300+H310+H330-H314
- Precautionary statements
- P501-P260-P270-P262-P271-P264-P280-P284-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405
Chemistry & industry
Applications
UsesEthyl 2-Formylisonicotinate is an intermediate used to synthesize aminoisoindoles as BACE1 inhibitors exhibiting in vivo brain reduction of β-amyloid peptides. It is also used to prepare arylmethylamino analogs of edotecarin as topoisomerase I inhibitors with antitumor activities.
Upstream & downstream products
Upstream raw materials
Related reactions
9 records
Compound notes
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