1,3,5-Trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9(10H)-acridinone
Basic information
- CAS
28233-35-4- Standard SMILES
CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O- InChIKey
GLXYKTASIIUSRC-UHFFFAOYSA-N- Molecular formula
- C23H25NO4
- Average molar mass
- 379.4 g/mol
- Monoisotopic mass
- 379.17835828
Overview
Atalaphylline is a member of acridines. It is functionally related to an acridone.
Names & identifiers
- Preferred name
- 1,3,5-Trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9(10H)-acridinone
- IUPAC
- 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)-10H-acridin-9-one
- English name
- Atalaphylline
- Molecular formula
- C23H25NO4
- Molecular weight
- 379.45
Names & synonyms
Atalaphylline28233-35-41,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)-10H-acridin-9-oneDTXSID103319931,3,5-Trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9(10H)-acridinoneRefChem:1052588DTXCID902830871,3,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)-9(10H)-acridinoneC10645AC1L9DKZ1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)acridin-9(10H)-oneCHEBI:2903
Show more names
9(10H)-Acridinone, 1,3,5-trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-
orb1680543MolPort-021-804-767DBA23334DBA23335TN6199AKOS040763251AK-693/21212001Q27105874
Database identifiers
- CAS
28233-35-4- PubChem CID
- 442887
- DTXSID
DTXSID10331993- ChEBI
CHEBI:2903- Nikkaji
- J21.545G
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 635
Physicochemical properties
- Melting point
- 243 · 243-245 °C
- Boiling point
- 584.9 · 584.9±50.0 °C(Predicted)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- pka
- 7.93 · 7.93±0.20(Predicted)
Chemistry & industry
Applications
UsesAtalaphylline is a natural product[1].
Additional notes
DefinitionChEBI: Atalaphylline is a member of acridines. It is functionally related to an acridone.
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Compound notes
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