Basic information
- CAS
120482-97-5- Standard SMILES
Cc1oc2nc3oc(=O)cc(C)c3cc2c1C- InChIKey
PVGCABHUJKHXIP-UHFFFAOYSA-N- Molecular formula
- C13H11NO3
- Average molar mass
- 229.23 g/mol
- Monoisotopic mass
- 229.07389321
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4,4',5'-Trimethylazapsoralen
- IUPAC
- 5,6,10-trimethyl-4,13-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,10-pentaen-12-one
- English name
- 4,4',5'-trimethylazapsoralen
- Molecular formula
- C13H11NO3
- Molecular weight
- 229.23
Names & synonyms
4,4',5'-Trimethylazapsoralen120482-97-5DTXSID60152877RefChem:96162DTXCID0075368TMAP2,3,5-Trimethyl-7H-furo(2,3-b)pyrano(3,2-e)pyridin-7-one2,3,5-trimethyl-7H-furo[2,3-b]pyrano[3,2-e]pyridin-7-oneBRN 48726154,4',5'-TMAPCHEMBL10820577H-Furo(2,3-b)pyrano(3,2-e)pyridin-7-one, 2,3,5-trimethyl-
Show more names
2,3,5-trimethylfuropyranopyridin-7-one7H-Furo[2,3-b]pyrano[3,2-e]pyridin-7-one, 2,3,5-trimethyl-
Database identifiers
- CAS
120482-97-5- PubChem CID
- 129155
- DTXSID
DTXSID60152877- ChEMBL
CHEMBL1082057- Nikkaji
- J440.787C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Melting point
- 237 · 237-239 °C(Solvent: Methanol)
- Boiling point
- 420.891 · 420.891±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.29 · 1.290±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.738 · 2.738±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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