Armillarisin A
Basic information
- CAS
53696-74-5- Standard SMILES
CC(=O)c1cc2c(CO)cc(O)cc2oc1=O- InChIKey
XVZWWNMZVZWQKU-UHFFFAOYSA-N- Molecular formula
- C12H10O5
- Average molar mass
- 234.2 g/mol
- Monoisotopic mass
- 234.05282342
Names & identifiers
- Preferred name
- Armillarisin A
- IUPAC
- 3-acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one
- English name
- Armillarisin A
- Molecular formula
- C12H10O5
- Molecular weight
- 234.2
Names & synonyms
Armillarisin A53696-74-53-acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one3-Acetyl-7-hydroxy-5-(hydroxymethyl)-2H-1-benzopyran-2-oneM5864MH5CTDTXSID40201953RefChem:114118DTXCID701244443-Acetyl-7-hydroxy-5-(hydroxymethyl)-2H-chromen-2-one3-Acetyl-5-hydroxymethyl-7-hydroxycoumarin2H-1-BENZOPYRAN-2-ONE, 3-ACETYL-7-HYDROXY-5-(HYDROXYMETHYL)-MFCD01662561
Show more names
llarisin AArmillarisinArmillarisinumARMILLARISINUM AArmillaria powderBright bacteria armouramillaria mellea powderArmillarisin A USP/EP/BPArmillarisin A, 10 mM in DMSO
3-Acetyl-5-hydroxylmethyl-7-hydroxycoumarinUNII-M5864MH5CTorb1304705ARMILLARISIN A [WHO-DD]SCHEMBL27880807GLXC-07071AKOS005766028AC-8248
Database identifiers
- CAS
53696-74-5- PubChem CID
- 5320192
- DTXSID
DTXSID40201953- UNII
- M5864MH5CT
- Nikkaji
- J132.096C
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 373
Physicochemical properties
- Melting point
- 250 · 250-255°C
- Boiling point
- 565 · 565.0±50.0 °C(Predicted)
- Density
- 1.476 · 1.476±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- Solid
- pka
- 7.1 · 7.10±0.20(Predicted)
- color
- Light yellow to green yellow
- InChI
- InChI=1S/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3
- InChIKey
- XVZWWNMZVZWQKU-UHFFFAOYSA-N
- SMILES
- C1(=O)OC2=CC(O)=CC(CO)=C2C=C1C(C)=O
- CAS DataBase Reference
- 53696 · 53696-74-5(CAS DataBase Reference)
- FDA UNII
- 5864 MH5CT · M5864MH5CT
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Applications
UsesArmillarisin A is a daphnetin analog with analgesic effects.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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