Isatoic anhydride
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Identification
- Generic Name
- Isatoic anhydride
- DrugBank Accession Number
- DB11593
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcenocoumarol The risk or severity of bleeding can be increased when Isatoic anhydride is combined with Acenocoumarol. Ambroxol The risk or severity of methemoglobinemia can be increased when Isatoic anhydride is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when Isatoic anhydride is combined with Articaine. BCG vaccine The therapeutic efficacy of BCG vaccine can be decreased when used in combination with Isatoic anhydride. Benzocaine The 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
- External Links
- PubChem Compound
- 8359
- PubChem Substance
- 347828000
- ChemSpider
- 8056
- BindingDB
- 50201570
- ChEMBL
- CHEMBL346059
- ZINC
- ZINC000008739076
- Wikipedia
- Isatoic_anhydride
Clinical Trials
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
Property Value Source Water Solubility 4.15 mg/mL ALOGPS logP 0.85 ALOGPS logP 1.48 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 9.4 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.4 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 41.83 m3·mol-1 Chemaxon Polarizability 14.5 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-cad1f9a5539ab4023a4e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-43167cf6b649b49f9dc8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0900000000-89298a3da0c3b096596a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-0900000000-21a07d41784b5cf562fe Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9800000000-d3c6d2acbf92a28fe867 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-9100000000-738e75d6c713756eeb8a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.951791 predictedDarkChem Lite v0.1.0 [M-H]- 132.099791 predictedDarkChem Lite v0.1.0 [M-H]- 128.24902 predictedDeepCCS 1.0 (2019) [M+H]+ 132.561891 predictedDarkChem Lite v0.1.0 [M+H]+ 132.464691 predictedDarkChem Lite v0.1.0 [M+H]+ 131.22636 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.225991 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.052091 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.21936 predictedDeepCCS 1.0 (2019)
Drug created at May 12, 2016 17:18 / Updated at June 12, 2020 16:53