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Isatoic anhydride

CAT: 0804-HY-76222-01Size: 50 gDry Ice: NoHazardous: No
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CAT#:0804-HY-76222-01Size:50 g
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Description
Isatoic anhydride is a molecule with a structure similar to trans-bis-isatoic anhydride (TBIA), but has only one reactive group. Isatoic anhydride forms monoadducts[1].
CAS Number
118-48-9
UNSPSC
12352005
Hazard Statement
H317, H319
Target
Drug Intermediate
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/isatoic-anhydride.html
Concentration
10mM
Purity
99.26
Solubility
10 mM in DMSO
Smiles
O=C1OC(C2=C(N1)C=CC=C2)=O
Molecular Formula
C8H5NO3
Molecular Weight
163.13
Precautions
H317, H319
References & Citations
[1]Christy TW, et al. Direct Mapping of Higher-Order RNA Interactions by SHAPE-JuMP. Biochemistry. 2021 Jun 29;60 (25) :1971-1982.
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Isatoic Anhydride

structure given in first source

CAS Number118-48-9
PubChem CID8359
IUPAC Name1H-3,1-benzoxazine-2,4-dione
Molecular FormulaC8H5NO3
Molecular Weight163.13
XLogP1
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity226
SMILES
C1=CC=C2C(=C1)C(=O)OC(=O)N2
InChI
InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)
InChIKey
TXJUTRJFNRYTHH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isatoic Anhydride
CAS: 118-48-9
CID: 8359
Formula: C8H5NO3
MW: 163.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.13
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass163.026943022
Monoisotopic Mass163.026943022
Topological Polar Surface Area55.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity226
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS6033190-01Isatoic Anhydride
I04640Isatoic anhydride 97%
abx183734-015-Hydroxy isatoic anhydride
OR4000134- (Methylsulphonyl) isatoic anhydride
PC5000163- (Trifluoromethoxy) isatoic anhydride
PC5000115- (Trifluoromethoxy) isatoic anhydride
sc-2676474-Methyl-isatoic anhydride
sc-2667163-Methoxy-isatoic anhydride
XDA92801-014- (Trifluoromethyl) isatoic anhydride
sc-2673484-Carboxylic-isatoic anhydride

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