1,2-Benzisoxazole-3-carboxylic Acid - CAS 28691-47-6
Catalog: |
BB019909 |
Product Name: |
1,2-Benzisoxazole-3-carboxylic Acid |
CAS: |
28691-47-6 |
Synonyms: |
1,2-benzoxazole-3-carboxylic acid; 1,2-benzoxazole-3-carboxylic acid |
IUPAC Name: | 1,2-benzoxazole-3-carboxylic acid |
Description: | 1,2-Benzisoxazole-3-carboxylic Acid (CAS# 28691-47-6) is a metabolite of zonisamide; an anticonvulsant medication. |
Molecular Weight: | 163.13 |
Molecular Formula: | C8H5NO3 |
Canonical SMILES: | C1=CC=C2C(=C1)C(=NO2)C(=O)O |
InChI: | InChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11) |
InChI Key: | VPYXATIIMHQAPR-UHFFFAOYSA-N |
Boiling Point: | 379.772 °C at 760 mmHg |
Density: | 1.455 g/cm3 |
LogP: | 1.52600 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021191359-A1 | Monoacylglycerol lipase modulators | 20200326 |
WO-2021188907-A1 | Pyridinesulfonamide derivatives as trap1 modulators and uses thereof | 20200320 |
US-2020102303-A1 | Monoacylglycerol Lipase Modulators | 20180928 |
US-2020102311-A1 | Monoacylglycerol Lipase Modulators | 20180928 |
WO-2020065613-A1 | Monoacylglycerol lipase modulators | 20180928 |
PMID | Publication Date | Title | Journal |
15954791 | 20050622 | Influence of inter- and intramolecular hydrogen bonding on kemp decarboxylations from QM/MM simulations | Journal of the American Chemical Society |
Complexity: | 195 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 163.026943022 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 163.026943022 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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