Basic information
- CAS
133-26-6- Standard SMILES
COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12- InChIKey
YQBNJPACAUPNLV-UHFFFAOYSA-N- Molecular formula
- C15H14O4
- Average molar mass
- 258.27 g/mol
- Monoisotopic mass
- 258.08920892
Overview
Peucedanin is a member of the class of furanocoumarins that is furo[3,2-g]chromen-7-one, bearing additional isopropyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a furanocoumarin, a lactone and an aromatic ether.
Names & identifiers
- Preferred name
- Peucedanin
- IUPAC
- 3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one
- English name
- 7H-Furo3,2-g1benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-
- Molecular formula
- C15H14O4
- Molecular weight
- 258.27
Names & synonyms
Peucedanin133-26-6Oreoselone methyl ether4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-oneN021633LOB6-Hydroxy-2-isopropyl-3-methoxy-5-benzofuranacrylic acid delta-lactoneCHEBI:8034DTXSID101578972-isopropyl-3-methoxy-furo(3,2-g)chromen-7-one2-isopropyl-3-methoxy-furo[3,2-g]chromen-7-one
Show more names
7H-Furo3,2-g1benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-3-Methoxy-2-(1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one
3-methoxy-2-propan-2-ylfuro(3,2-g)chromen-7-oneRefChem:547116DTXCID9080388PeutsedinBRN 02344732-isopropyl-3-methoxy-7H-furo[3,2-g]chromen-7-one3-methoxy-2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one3-Methoxy-2-(propan-2-yl)-7H-furo[3,2-g][1]benzopyran-7-one
Database identifiers
- CAS
133-26-6
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 48.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Melting point
- 84 · 84-87°; mp 95-97° (Schmid, Ebnther); mp 102.5° (Nikonov, Ivashenko)
- Boiling point
- 321.52 °C · 321.52°C (rough estimate)
- Density
- 1.1178 · 1.1178 (rough estimate)
- refractive index
- 1.43 · 1.4300 (estimate)
- LogP
- 3.48 · 3.480 (est)
- FDA UNII
- 21633 LOB · N021633LOB
- Toxicity
- 50 orally · LD50 orally in mice: 315 mg/kg (Vermel, Kruglyak-Syrkina)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information7H-Furo3,2-g1benzopyran-7-one, 3-methoxy-2-(1-methylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- Toxicity
- LD50 orally in mice: 315 mg/kg (Vermel, Kruglyak-Syrkina)
Chemistry & industry
Suppliers3 total
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
南京世洲生物科技有限公司18351873721 · [email protected]
Additional notes
DefinitionChEBI: A member of the class of furanocoumarins that is furo[3,2-g]chromen-7-one, bearing additional isopropyl and methoxy substituents at positions 2 and 3 respectively.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…