≥99%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated Ships Normal 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.
| Canonical Smiles | CC1CN(CCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C)C(=O)CN.Cl.Cl |
|---|---|
| IUPAC Name | 2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone;dihydrochloride |
| InChIKey | ILDBNQGLZFSHQZ-UTLKBRERSA-N |
| INCHI | 1S/C18H24N4O3S.2ClH/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19;;/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3;2*1H/t14-;;/m0../s1 |
| Isomeric SMILES | C[C@H]1CN(CCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C)C(=O)CN.Cl.Cl |
| PubChem CID | 56972177 |
| Molecular Weight | 449.4 |
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 | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents | Isoquinolines and derivatives Methylpyridines 1,4-diazepanes Organosulfonamides Benzenoids Tertiary carboxylic acid amides Sulfonyls Heteroaromatic compounds Tertiary amines Azacyclic compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid amide - Isoquinoline - 1,4-diazepane - Diazepane - Methylpyridine - Pyridine - Organosulfonic acid amide - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Tertiary amine - Carboxamide group - Azacycle - Organoheterocyclic compound - Amine - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrochloride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Solubility | Solvent:water, Max Conc. mg/mL: 44.94, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 22.47, Max Conc. mM: 50 |
|---|---|
| Molecular Weight | 449.400 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 448.11 Da |
| Monoisotopic Mass | 448.11 Da |
| Topological Polar Surface Area | 105.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 606.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 | 3 |
