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Substance Name: Aspergillic acid
RN: 490-02-8
UNII: 41YKP41T0A
InChIKey: IUZCDJYHMMWBBE-VIFPVBQESA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H20-N2-O2

Molecular Weight

  • 224.2994
 
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Names and Synonyms

Name of Substance

  • Aspergillic acid

Synonyms

  • 1-Hydroxy-6-(1-methylpropyl)-3-(2-methylpropyl)-2(1H)-pyrazinone
  • 2(1H)-Pyrazinone, 6-sec-butyl-1-hydroxy-3-isobutyl-
  • 2-Hydroxy-3-isobutyl-6-(1-methylpropyl)pyrazine 1-oxide
  • 3-Isobutyl-6-sec-butyl-2-hydroxypyrazine 1-oxide
  • 6-sec-Butyl-1-hydroxy-3-isobutyl-2(1H)-pyrazinone
  • 6-sec-Butyl-3-isobutyl pyrazinol 1-oxide
  • BRN 0882390
  • Granegillin
  • NSC 22939
  • Pyrazinol, 6-sec-butyl-3-isobutyl-, 1-oxide
  • UNII-41YKP41T0A

Systematic Names

  • 2(1H)-Pyrazinone, 1-hydroxy-6-(1-methylpropyl)-3-(2-methylpropyl)- (+)- (9CI)
  • Aspergillic acid
  • Pyrazinol, 6-(1-methylpropyl)-3-(2-methylpropyl)-, 1-oxide, (+)-

Registry Numbers

CAS Registry Number

  • 490-02-8

FDA UNII

  • 41YKP41T0A

System Generated Number

  • 0000490028

Structure Descriptors

InChI

1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3/t9-/m0/s1

InChIKey

IUZCDJYHMMWBBE-VIFPVBQESA-N

Smiles

CC[C@H](C)C1=CN=C(CC(C)C)C(=O)N1O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 150mg/kg (150mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Bacteriology. Vol. 45, Pg. 433, 1943.
mouse LDLo oral 200mg/kg (200mg/kg)   Journal of Bacteriology. Vol. 45, Pg. 433, 1943.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 98 deg C   EXP
log P (octanol-water) 3.460 (none)   EST
Atmospheric OH Rate Constant 5.74E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.