≥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 | C1=CC=C2C(=C1)NC(=N2)NCCCC3=CN=CN3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O |
|---|---|
| IUPAC Name | N-[3-(1H-imidazol-5-yl)propyl]-1H-benzimidazol-2-amine;oxalic acid |
| InChIKey | JKTBCMILCFDKEJ-UHFFFAOYSA-N |
| INCHI | 1S/C13H15N5.2C2H2O4/c1-2-6-12-11(5-1)17-13(18-12)15-7-3-4-10-8-14-9-16-10;2*3-1(4)2(5)6/h1-2,5-6,8-9H,3-4,7H2,(H,14,16)(H2,15,17,18);2*(H,3,4)(H,5,6) |
| Isomeric SMILES | C1=CC=C2C(=C1)NC(=N2)NCCCC3=CN=CN3.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O |
| PubChem CID | 56972188 |
| Molecular Weight | 421.37 |
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 | Organoheterocyclic compounds |
| Class | Benzimidazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzimidazoles |
| Alternative Parents | Secondary alkylarylamines Dicarboxylic acids and derivatives Benzenoids Aminoimidazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | Benzimidazole - Secondary aliphatic/aromatic amine - Aminoimidazole - Benzenoid - Dicarboxylic acid or derivatives - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid derivative - Azacycle - Secondary amine - Carboxylic acid - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
| External Descriptors | Not available |
| Solubility | Solvent:water, Max Conc. mg/mL: 21.07, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 21.07, Max Conc. mM: 50 |
|---|---|
| Molecular Weight | 421.400 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 7 |
| Exact Mass | 421.123 Da |
| Monoisotopic Mass | 421.123 Da |
| Topological Polar Surface Area | 219.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 331.000 |
| 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 | 3 |
