precursor

Showing entry for 2-Hydroxy-4-methoxy-1,4-benzoxazin-3-one

Identification

PhytoHub ID
PHUB002300
Name
2-Hydroxy-4-methoxy-1,4-benzoxazin-3-one
Systematic Name
2-hydroxy-4-methoxy-1,4-benzoxazin-3-one
Synonyms
  • 2-Hydroxy-4-methoxy-2H-1,4-benzoxazin-3(4H)-one
  • 4-O-Me-DIBOA
CAS Number
Not Available
Average Mass
195.174
Monoisotopic Mass
195.053157774
Chemical Formula
C9H9NO4
IUPAC Name
2-hydroxy-4-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
InChI Key
KFJJVOYMPOMOFD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H9NO4/c1-13-10-6-4-2-3-5-7(6)14-9(12)8(10)11/h2-5,9,12H,1H3
SMILES
CON1C(=O)C(O)OC2=CC=CC=C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.42e+02 g/l
LogS (ALOGPS)
-0.14
LogP (ALOGPS)
0.27
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
59.000000000000014
Refractivity
46.4896
Polarizability
18.125927705316002
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.815433592164818
pKa (strongest acidic)
10.011534524688967
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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