2-Hydroxy-7-methoxy-1,4-benzoxazin-3-one
precursor
Showing entry for 2-Hydroxy-7-methoxy-1,4-benzoxazin-3-one
Identification
- PhytoHub ID
- PHUB002297
- Name
- 2-Hydroxy-7-methoxy-1,4-benzoxazin-3-one
- Systematic Name
- 2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one
- Synonyms
- 2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
- 2'-Hydroxyacetanilide
- HMBOA
- o-Hydroxyacetanilide
- CAS Number
- 17359-53-4
- Average Mass
- 195.174
- Monoisotopic Mass
- 195.053157774
- Chemical Formula
- C9H9NO4
- IUPAC Name
- 7-methoxy-2H-1,4-benzoxazine-2,3-diol
- InChI Key
- NDEPTLCFICMYLH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)
- SMILES
COC1=CC2=C(C=C1)N=C(O)C(O)O2
- Structure
Structure for 2-Hydroxy-7-methoxy-1,4-benzoxazin-3-one
Calculated Properties
- Solubility (ALOGPS)
- 2.20e+00 g/l
- LogS (ALOGPS)
- -1.95
- LogP (ALOGPS)
- 0.09
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 71.28000000000002
- Refractivity
- 49.2418
- Polarizability
- 18.56730612644739
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.7183444815996398
- pKa (strongest acidic)
- 1.0239276568870939
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 11972
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Not Available
- Metabolite Class
- Not Available
- Metabolite Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2-Hydroxy-7-methoxy-1,4-benzoxazin-3-one | 2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C15H17NO10 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|