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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC=C2C(=C1)C(=O)NC(C(=O)N2)CC(=O)O |
|---|---|
| IUPAC Name | 2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetic acid |
| InChIKey | PZADUWCGARVTQN-UHFFFAOYSA-N |
| INCHI | 1S/C11H10N2O4/c14-9(15)5-8-11(17)12-7-4-2-1-3-6(7)10(16)13-8/h1-4,8H,5H2,(H,12,17)(H,13,16)(H,14,15) |
| Molecular Weight | 234.21 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodiazepines |
| Subclass | 1,4-benzodiazepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-benzodiazepines |
| Alternative Parents | Alpha amino acids and derivatives Benzenoids Vinylogous amides Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,4-benzodiazepine - Alpha-amino acid or derivatives - Benzenoid - Vinylogous amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Carbonyl group - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. |
| External Descriptors | Not available |
| Molecular Weight | 234.210 g/mol |
|---|---|
| XLogP3 | -0.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 234.064 Da |
| Monoisotopic Mass | 234.064 Da |
| Topological Polar Surface Area | 95.500 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 355.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |