Isatoic anhydride

Identification

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Name
Isatoic anhydride
Accession Number
DB11593
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 1,2-dihydro-3,1-benzoxazine-2,4-dione
  • 1h-benz(d)(1,3)oxazine-2,4-dione
  • 2,4-dioxo-1,2-dihydro-4h-3,1-benzoxazine
  • 2h-3,1-benzoxazine-2,4(1h)-dione
  • 3,1-benzoxazine-2,4(1h)-dione
  • Isatoic acid anhydride
  • N-carboxyanthranilic anhydride
External IDs
NSC-104662 / NSC-29555
Categories
UNII
R8TFA74Y4U
CAS number
118-48-9
Weight
Average: 163.132
Monoisotopic: 163.026943025
Chemical Formula
C8H5NO3
InChI Key
TXJUTRJFNRYTHH-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)
IUPAC Name
2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
SMILES
O=C1NC2=CC=CC=C2C(=O)O1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
(R)-warfarinThe risk or severity of bleeding can be increased when Isatoic anhydride is combined with (R)-warfarin.
(S)-WarfarinThe risk or severity of bleeding can be increased when Isatoic anhydride is combined with (S)-Warfarin.
4-hydroxycoumarinThe risk or severity of bleeding can be increased when Isatoic anhydride is combined with 4-hydroxycoumarin.
AcenocoumarolThe risk or severity of bleeding can be increased when Isatoic anhydride is combined with Acenocoumarol.
Adenovirus type 7 vaccine liveThe therapeutic efficacy of Adenovirus type 7 vaccine live can be decreased when used in combination with Isatoic anhydride.
Anthrax immune globulin humanThe therapeutic efficacy of Anthrax immune globulin human can be decreased when used in combination with Isatoic anhydride.
Anthrax vaccineThe therapeutic efficacy of Anthrax vaccine can be decreased when used in combination with Isatoic anhydride.
Bacillus calmette-guerin substrain connaught live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain connaught live antigen can be decreased when used in combination with Isatoic anhydride.
Bacillus calmette-guerin substrain danish 1331 live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain danish 1331 live antigen can be decreased when used in combination with Isatoic anhydride.
Bacillus calmette-guerin substrain tice live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain tice live antigen can be decreased when used in combination with Isatoic anhydride.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
8359
PubChem Substance
347828000
ChemSpider
8056
BindingDB
50201570
ChEMBL
CHEMBL346059
Wikipedia
Isatoic_anhydride

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.15 mg/mLALOGPS
logP0.85ALOGPS
logP1.48ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.83 m3·mol-1ChemAxon
Polarizability14.5 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzoxazines
Sub Class
Not Available
Direct Parent
Benzoxazines
Alternative Parents
Benzenoids / Vinylogous amides / Heteroaromatic compounds / Lactones / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
Benzoxazine / Benzenoid / Heteroaromatic compound / Vinylogous amide / Lactone / Oxacycle / Azacycle / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound
show 5 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on May 12, 2016 11:18 / Updated on June 04, 2019 07:24