Basic information
- CAS
486-60-2- Standard SMILES
O=c1ccc2c(O)c3ccoc3cc2o1- InChIKey
GIJHDGJRTUSBJR-UHFFFAOYSA-N- Molecular formula
- C11H6O4
- Average molar mass
- 202.16 g/mol
- Monoisotopic mass
- 202.02660867
Overview
Bergaptol is a member of psoralens and a 5-hydroxyfurocoumarin. It is a conjugate acid of a bergaptol(1-).
Names & identifiers
- Preferred name
- Bergaptol
- IUPAC
- 4-hydroxyfuro[3,2-g]chromen-7-one
- English name
- BERGAPTOL
- Molecular formula
- C11H6O4
- Molecular weight
- 202.16
Names & synonyms
Bergaptol486-60-25-Hydroxypsoralen4-Hydroxy-7H-furo[3,2-g]chromen-7-one5-Hydroxyfuranocoumarin4-hydroxyfuro[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-KTC8ANI30F7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy-NSC-341958CHEBI:17377DTXSID40197564
Show more names
4-HYDROXYPSORALENNSC 341958BergaptolcBERGAPTOL hplcBERGAPTOL WITH HPLC
5-hydroxy-2H-furo[3,2-g]chromen-2-one4-Hydroxy-7H-furo(3,2-g)chromen-7-one4-hydroxyfuro(3,2-g)chromen-7-one5-hydroxy-2H-furo(3,2-g)chromen-2-oneRefChem:119056DTXCID001200554-HydroxybergaptenPsoralin, 5-hydroxy-
Database identifiers
- CAS
486-60-2- PubChem CID
- 5280371
- DTXSID
DTXSID40197564- ChEMBL
CHEMBL242711- ChEBI
CHEBI:17377- UNII
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 312
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 287 · 287-290°C
- Boiling point
- 311.9 · 311.9±11.0 °C(Predicted)
- Density
- 1.526 · 1.526±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 6.8 · 6.80±0.20(Predicted)
- color
- Pale Beige to Pale Brown
- BRN
- 190104 · 190104
- LogP
- 1.405 · 1.405 (est)
- FDA UNII
- 8 ANI30F · KTC8ANI30F
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25-26
- Hazard statements
- H302-H319
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesA hydroxylated psoralen that acts as a potent inhibitors of debenzylation activity of CYP3A4 enzyme with an IC50 value of 24.92 and 42.93 μM, respectively. Recent studies suggest that it may have antiproliferative and anticancer properties.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司
Related reactions
16 records
Compound notes
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