Basic information
- CAS
85666-24-6- Standard SMILES
O=C(O)c1cc2cc(Cc3cccnc3)ccc2o1- InChIKey
VHWFITPGPFLBGT-UHFFFAOYSA-N- Molecular formula
- C15H11NO3
- Average molar mass
- 253.25 g/mol
- Monoisotopic mass
- 253.07389321
Overview
5-(3-pyridinylmethyl)-2-benzofurancarboxylic acid is a member of benzofurans.
Names & identifiers
- Preferred name
- Furegrelate
- IUPAC
- 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
- English name
- FUREGRELATE
- Molecular formula
- C15H11NO3
- Molecular weight
- 253.25
Names & synonyms
furegrelate85666-24-6FuregrelatoKX4D9BZA6X2-Benzofurancarboxylic acid, 5-(3-pyridinylmethyl)-DTXSID7046960furegrelatumRefChem:141791DTXCID50269602-Benzofurancarboxylic acid, 5-(3-pyridinylmethyl)-, sodium salt4F11B27M905-(pyridin-3-ylmethyl)benzofuran-2-carboxylic acid
Show more names
Furegrelate, 10 mM in DMSO5-(3-Pyridylmethyl)benzofuran-2-carboxylic acid
5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acidFuregrelate [INN]U-63557A (free acid)FuregarelatumFuregarelatum [Latin]Furegrelato [Spanish]UNII-KX4D9BZA6XSpectrum_000041
Database identifiers
- CAS
85666-24-6- PubChem CID
- 3437
- DTXSID
DTXSID7046960- ChEMBL
CHEMBL1204948- ChEBI
CHEBI:103833- UNII
- KX4D9BZA6X
- Nikkaji
- J33.150C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Boiling point
- 458.7 · 458.7±35.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- pka
- 3.07 · 3.07±0.30(Predicted)
- FDA UNII
- 4 D9BZA6X · KX4D9BZA6X
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
UsesInhibitor (thromboxane synthetase).
Suppliers12 total
泰州葛林美克医药科技有限公司15366892466 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海任跃化学科技有限公司021-62219190; 18321139117 · [email protected]
陕西爱施达尔生物科技有限公司18682931470; 18682931470 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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