≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
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.
Ro 16-6491 is a selective, reversible MAO-B (monoamine oxidase- β) inhibitor which is devoid of indirect sympathomimetic activity.
| pKa | pKa: 13.99 (Predicted), pKa: 8.66 (Predicted) |
|---|
| Canonical Smiles | C1=CC(=CC=C1C(=O)NCCN)Cl.Cl |
|---|---|
| IUPAC Name | N-(2-aminoethyl)-4-chlorobenzamide;hydrochloride |
| InChIKey | ARUMZUNJBHSOQQ-UHFFFAOYSA-N |
| INCHI | 1S/C9H11ClN2O.ClH/c10-8-3-1-7(2-4-8)9(13)12-6-5-11;/h1-4H,5-6,11H2,(H,12,13);1H |
| Isomeric SMILES | C1=CC(=CC=C1C(=O)NCCN)Cl.Cl |
| WGK Germany | 3 |
| Alternate CAS | 87235-61-8 |
| Molecular Weight | 235.11 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 4-halobenzoic acids and derivatives |
| Alternative Parents | Benzamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Amino acids and derivatives Organooxygen compounds Organochlorides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic oxide - Organohalogen compound - Primary aliphatic amine - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrochloride - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. |
| External Descriptors | Not available |
| Solubility | Soluble in water (25 mg/ml), and methanol. |
|---|---|
| Sensitivity | Moisture sensitive |
| Boil Point(°C) | 404.2° C at 760 mmHg (Predicted) |
| Melt Point(°C) | 216-217° C |
| Molecular Weight | 235.110 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 234.033 Da |
| Monoisotopic Mass | 234.033 Da |
| Topological Polar Surface Area | 55.100 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 167.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
