Aspergillic acid
Basic information
- CAS
22810-67-9- Standard SMILES
CCC(C)c1cnc(CC(C)C)c(=O)n1O- InChIKey
IUZCDJYHMMWBBE-UHFFFAOYSA-N- Molecular formula
- C12H20N2O2
- Average molar mass
- 224.3 g/mol
- Monoisotopic mass
- 224.15247789
Overview
Aspergillic acid is a member of pyrazines.
Names & identifiers
- Preferred name
- Aspergillic acid
- IUPAC
- 6-butan-2-yl-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one
Names & synonyms
ASPERGILLIC ACID6-sec-Butyl-1-hydroxy-3-isobutyl-2(1H)-pyrazinone1-hydroxy-3-isobutyl-6-sec-butyl-pyrazin-2-oneNSC-229396-butan-2-yl-1-hydroxy-3-(2-methylpropyl)pyrazin-2-oneRefChem:91634941YKP41T0A490-02-8NSC22939GranegillinAspergillic acid, DL-Aspergillic acid, (+/-)-
Show more names
MLS00263891222810-67-9OP8S9B694G2(1H)-Pyrazinone, 1-hydroxy-6-(1-methylpropyl)-3-(2-methylpropyl)-3-Isobutyl-6-sec-butyl-2-hydroxypyrazine 1-oxidePyrazinol, 6-(1-methylpropyl)-3-(2-methylpropyl)-, 1-oxide2-Pyrazinol, 6-(1-methylpropyl)-3-(2-methylpropyl)-, 1-oxideUNII-OP8S9B694G
Database identifiers
- CAS
22810-67-9、490-02-8- PubChem CID
- 10272
- DTXSID
DTXSID10871687- ChEMBL
CHEMBL4297021- ChEBI
CHEBI:2879- UNII
- OP8S9B694G
- Nikkaji
- J12.576H
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 332
Experimental & physicochemical properties
LogP1.81
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…