ROS 234 dioxalate - ≥99%(HPLC) , CAS No.1781941-93-2

CAS: 1781941-93-2 Cat. No.: R287489 Summenformel: C₁₃H₁₅N₅.₂C₂H₂O₄ Molekulargewicht: 421.37 PubChem CID: 56972188

QUALITÄT & REINHEIT ≥99%(HPLC)

Synonyms

N-[3-(1H-Imidazol-4-yl)propyl]-1H-benzimidazol-2-amine dioxalate

Storage

Room temperature,Desiccated

Shipped In

Normal

Spezifikationen

Synonyme

N-[3-(1H-Imidazol-4-yl)propyl]-1H-benzimidazol-2-amine dioxalate

Spezifikationen & Reinheit

≥99%(HPLC)

Biochemische und physiologische Mechanismen

Potent H3antagonist (pKBat guinea-pig ileum H3-receptor = 9.46). Limited blood brain barrier permeability (ED50= 19.12 mg/kg i.p.).

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥99%(HPLC)

Namen und Kennungen

Kanonisches Lächeln

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)

Isomere 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

Molekulargewicht

421.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:water, Max Conc. mg/mL: 21.07, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 21.07, Max Conc. mM: 50
• Molekulargewicht: 421.400 g/mol
• 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

XLogP3