Basic information
- CAS
19833-47-7- Standard SMILES
CCC(C)(O)c1cnc(CC(C)C)c(=O)n1O- InChIKey
ARNQMQXMJRUMRP-UHFFFAOYSA-N- Molecular formula
- C12H20N2O3
- Average molar mass
- 240.3 g/mol
- Monoisotopic mass
- 240.1473925
Overview
Hydroxyaspergillic acid has been reported in Aspergillus flavus with data available.
Names & identifiers
- Preferred name
- 1-Hydroxy-6-(1-hydroxy-1-methylpropyl)-3-(2-methylpropyl)-2(1H)-pyrazinone
- IUPAC
- 1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)pyrazin-2-one
- English name
- 1-hydroxy-6-(1-hydroxy-1-methylpropyl)-3-(2-methylpropyl)-2(1H)-pyrazinone
- Molecular formula
- C12H20N2O3
- Molecular weight
- 240.3
Names & synonyms
Hhmmpp1-Hydroxy-6-(1-hydroxy-1-methylpropyl)-3-(2-methylpropyl)-2(1H)-pyrazinone2(1H)-Pyrazinone, 1-hydroxy-6-(1-hydroxy-1-methylpropyl)-3-(2-methylpropyl)-, (11beta,16alpha)-RefChem:147141Hydroxyaspergillic acidASPERGILLIC ACID, HYDROXYAspergillic acid, hydroxy-4562-39-4NSC12744519833-47-78RNT8K95EZMLS002919939
Show more names
1-Hydroxy-3-isobutyl-6-(1-hydroxy-1-methylpropyl)pyrazine-2(1H)-one1-Hydroxy-3-(2-methylpropyl)-6-(1-methyl-1-hydroxypropyl)pyrazine-2(1H)-one
NSC-1274452(1H)-PYRAZINONE, 1-HYDROXY-6-(1-HYDROXY-1-METHYLPROPYL)-3-(2-METHYLPROPYL)-UNII-8RNT8K95EZBRN 0655115NSC 127445alpha-Ethyl-6-hydroxy-5-isobutyl-alpha-methylpyrazinemethanol 1-oxidePyrazinemethanol, alpha-ethyl-6-hydroxy-5-isobutyl-alpha-methyl-, 1-oxidePyrazinemethanol, alpha-ethyl-6-hydroxy-5-alpha-methyl-5-(2-methylpropyl)-, 1-oxide
Database identifiers
- CAS
19833-47-7、4562-39-4
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 374
Physicochemical properties
- Melting point
- 152 · 152-153 °C
- Boiling point
- 389.7 · 389.7±34.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 6.91 · 6.91±0.60(Predicted)
- FDA UNII
- 8 RNT8K95EZ · 8RNT8K95EZ
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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