NAV

Isatoic anhydride

Identification

Generic Name
Isatoic anhydride
DrugBank Accession Number
DB11593
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 163.132
Monoisotopic: 163.026943025
Chemical Formula
C8H5NO3
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
AcenocoumarolThe risk or severity of bleeding can be increased when Isatoic anhydride is combined with Acenocoumarol.
AmbroxolThe risk or severity of methemoglobinemia can be increased when Isatoic anhydride is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Isatoic anhydride is combined with Articaine.
BCG vaccineThe therapeutic efficacy of BCG vaccine can be decreased when used in combination with Isatoic anhydride.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Isatoic anhydride is combined with Benzocaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzoxazine / Heteroaromatic compound / Hydrocarbon derivative / Lactone / Organic nitrogen compound / Organic oxide / Organic oxygen compound
show 5 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
R8TFA74Y4U
CAS number
118-48-9
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

References

General References
Not Available
PubChem Compound
8359
PubChem Substance
347828000
ChemSpider
8056
BindingDB
50201570
ChEMBL
CHEMBL346059
ZINC
ZINC000008739076
Wikipedia
Isatoic_anhydride

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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/MSsplash10-03di-0900000000-cad1f9a5539ab4023a4e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-43167cf6b649b49f9dc8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-89298a3da0c3b096596a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-0900000000-21a07d41784b5cf562fe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9800000000-d3c6d2acbf92a28fe867
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9100000000-738e75d6c713756eeb8a
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-131.951791
predicted
DarkChem Lite v0.1.0
[M-H]-132.099791
predicted
DarkChem Lite v0.1.0
[M-H]-128.24902
predicted
DeepCCS 1.0 (2019)
[M+H]+132.561891
predicted
DarkChem Lite v0.1.0
[M+H]+132.464691
predicted
DarkChem Lite v0.1.0
[M+H]+131.22636
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.225991
predicted
DarkChem Lite v0.1.0
[M+Na]+132.052091
predicted
DarkChem Lite v0.1.0
[M+Na]+140.21936
predicted
DeepCCS 1.0 (2019)

Drug created at May 12, 2016 17:18 / Updated at June 12, 2020 16:53