Basic information
- CAS
85878-62-2- Standard SMILES
O=c1oc2cc3occc3cc2c2ccncc12- InChIKey
PMLPQOIOSQFFPW-UHFFFAOYSA-N- Molecular formula
- C14H7NO3
- Average molar mass
- 237.21 g/mol
- Monoisotopic mass
- 237.04259309
Overview
Pyrido[3,4-c]psoralen is a furanocoumarin.
Names & identifiers
- Preferred name
- 5H-Furo(3',2':6,7)(1)benzopyrano(3,4-c)pyridin-5-one
- IUPAC
- 9,13-dioxa-5-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,11,14,16-heptaen-8-one
- English name
- pyrido(3,4-c)psoralen
- Molecular formula
- C14H7NO3
- Molecular weight
- 237.21
Names & synonyms
Pyrido(3,4-c)psoralen85878-62-2Pyrido[3,4-c]psoralenIJ1OH5V1HPDTXSID102351895H-Furo(3',2':6,7)(1)benzopyrano(3,4-c)pyridin-5-one, thymidylyl-(5'-3')-2'-deoxy-, (17alpha,20E)-5H-FURO(3',2':6,7)(1)BENZOPYRANO(3,4-c)PYRIDIN-5-ONE5H-Furo[3',2':6,7][1]benzopyrano[3,4-c]pyridin-5-oneRefChem:870897DTXCID60157680NIOSH/LV1576500Pyrido(3,4-c)furo(3,2-g)coumarin
Show more names
LV157650009H-Furo(3',2':6,7)(1)benzopyrano(3,4-c)pyridin-9-oneBRN 5046981Pyrido(3,4-c)psoralen plus ultraviolet A radiation5H-Furo[3',2':6,7]chromeno[3,4-c]pyridin-5-oneUNII-IJ1OH5V1HPSCHEMBL1115781CHEBI:82528
Database identifiers
- CAS
85878-62-2- PubChem CID
- 55431
- DTXSID
DTXSID10235189- ChEBI
CHEBI:82528- UNII
- IJ1OH5V1HP
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 359
Physicochemical properties
- Boiling point
- 379.74 °C · 379.74°C (rough estimate)
- Density
- 1.2666 · 1.2666 (rough estimate)
- refractive index
- 1.47 · 1.4700 (estimate)
- pka
- 2.66 · 2.66±0.20(Predicted)
- FDA UNII
- 1 OH5V1HP · IJ1OH5V1HP
- IARC
- 3 · 3 (Vol. 40, Sup 7) 1987
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Carcinogen Classification
Pyrido[3,4-c]psoralen
Group 3: Not classifiable as to its carcinogenicity to humans
Volume 40: (1986) Some Naturally Occurring and Synthetic Food Components, Furocoumarins and Ultraviolet Radiation
1987
1987
Chemistry & industry
Additional notes
DefinitionChEBI: Pyrido[3,4-c]psoralen is a furanocoumarin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…