7-O-w-Bromopropyldaidzein
Basic information
- CAS
309252-38-8- Standard SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(OCCCBr)ccc12- InChIKey
JMDIKMSOYUTVEL-UHFFFAOYSA-N- Molecular formula
- C18H15BrO4
- Average molar mass
- 375.2 g/mol
- Monoisotopic mass
- 374.01537
Names & identifiers
- Preferred name
- 7-O-w-Bromopropyldaidzein
- IUPAC
- 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)chromen-4-one
- English name
- 7-O-(3-Bromopropyl)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
- Molecular formula
- C18H15BrO4
- Molecular weight
- 375.21
Names & synonyms
7-O-w-Bromopropyldaidzein309252-38-87-(3-bromopropoxy)-3-(4-hydroxyphenyl)chromen-4-one7-(3-Bromopropoxy)-3-(4-hydroxyphenyl)-4H-chromen-4-oneCHEMBL115314DTXSID90393998BDBM50093530ZINC025763767-(3-Bromo-propoxy)-3-(4-hydroxy-phenyl)-chromen-4-one7-(3-Bromopropoxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one7-O-(3-Bromopropyl)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 7-(3-bromopropoxy)-3-(4-hydroxyphenyl)-
Database identifiers
- CAS
309252-38-8- PubChem CID
- 3596579
- DTXSID
DTXSID90393998- ChEMBL
CHEMBL115314- Nikkaji
- J1.447.624E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 442
Physicochemical properties
- Melting point
- 178 · 178-179°C
- form
- Solid
- color
- Crystalline
- CAS DataBase Reference
- 309252 · 309252-38-8
- Comptox DTXSID
- 90393998 · DTXSID90393998
Chemistry & industry
Applications
UsesA potent inhibitor of MOA and aldehyde dehydrogenase isozyme (ALDH2)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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