Basic information
- CAS
39543-94-7- Standard SMILES
CCC(C)NCC(O)COc1cccc2cc(C(C)=O)oc12- InChIKey
GTROMCBCQWPZHN-UHFFFAOYSA-N- Molecular formula
- C17H23NO4
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.16270821
Names & identifiers
- Preferred name
- Ketone, 7-(3-(sec-butylamino)-2-hydroxypropoxy)-2-benzofuranyl methyl
- IUPAC
- 1-[7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1-benzofuran-2-yl]ethanone
- English name
- 1-[7-[2-Hydroxy-3-(sec-butylamino)propoxy]-2-benzofuranyl]ethanone
- Molecular weight
- 0
Names & synonyms
39543-94-72-Acetyl-7-(2-hydroxy-3-sec-butylaminopropoxy)benzofuranEthanone, 1-(7-(2-hydroxy-3-((1-methylpropyl)amino)propoxy)-2-benzofuranyl)-KETONE, 7-(3-(sec-BUTYLAMINO)-2-HYDROXYPROPOXY)-2-BENZOFURANYL METHYLRefChem:3504381-[7-[2-hydroxy-3-(sec-butylamino)propoxy]-2-benzo[b]furanyl]ethanoneSCHEMBL11746609DTXSID809601531-(7-{3-[(Butan-2-yl)amino]-2-hydroxypropoxy}-1-benzofuran-2-yl)ethan-1-oneBefunolol Hydrochloride Impurity 31-[7-[2-Hydroxy-3-(sec-butylamino)propoxy]-2-benzofuranyl]ethanone
Database identifiers
- CAS
39543-94-7- PubChem CID
- 38290
- DTXSID
DTXSID80960153- Nikkaji
- J71.205A
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 71.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 363
Physicochemical properties
- Boiling point
- 446.09 °C · 446.09°C (rough estimate)
- Density
- 1.0817 · 1.0817 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
Chemistry & industry
Suppliers1 total
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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