Bavisant dihydrochloride hydrate - Moligand™, ≥98% , CAS No.1103522-80-0

CAS: 1103522-80-0 Cat. No.: B648630 Peso molecular: 420.37

GRADE & PURITY Moligand™, ≥98%

Synonyms

Bavisant dihydrochloride monohydrate | JNJ31001074AAC | JNJ-31001074-AAC | A15016 | AKOS030526253 | Bavisant dihydrochloride hydrate | (4-Cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone,hydrate,dihydrochloride | BEN-2001 | MS-27373 |

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Bavisant dihydrochloride hydrate (JNJ31001074AAC) is an orally active, potent, brain-penetrating and highly selective antagonist of the histamine H3 receptor. Bavisant dihydrochloride hydrate can be used for attention-deficit hyperactivity disorder (ADHD) research .

Specifications

Sinónimos

Bavisant dihydrochloride monohydrate | JNJ31001074AAC | JNJ-31001074-AAC | A15016 | AKOS030526253 | Bavisant dihydrochloride hydrate | (4-Cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone, hydrate, dihydrochloride | BEN-2001 | MS-27373 |

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Bavisant dihydrochloride hydrate (JNJ31001074AAC) is an orally active, potent, brain-penetrating and highly selective antagonist of the histamine H 3 receptor . Bavisant dihydrochloride hydrate can be used for attention-deficit hyperactivity disorder (ADH

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CC1N2CCN(CC2)C(=O)C3=CC=C(C=C3)CN4CCOCC4.O.Cl.Cl
• IUPAC Name: (4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;hydrate;dihydrochloride
• InChIKey: BLFBQJUVAGIUBL-UHFFFAOYSA-N
• INCHI: 1S/C19H27N3O2.2ClH.H2O/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;;;/h1-4,18H,5-15H2;2*1H;1H2
• Isómeros SMILES: C1CC1N2CCN(CC2)C(=O)C3=CC=C(C=C3)CN4CCOCC4.O.Cl.Cl
• CAS alternativo: 1103522-80-0；929622-08-2
• Peso molecular: 420.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenylmethylamines Benzylamines Benzoyl derivatives N-alkylpiperazines Aralkylamines Morpholines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Benzylamine - Phenylmethylamine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Morpholine - Oxazinane - Piperazine - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organonitrogen compound - Hydrochloride - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: H2O : ≥ 50 mg/mL (118.94 mM) DMSO : ≥ 1 mg/mL (2.38 mM)
• Sensibilidad: Moisture sensitive
• Peso molecular: 420.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 419.174 Da
• Monoisotopic Mass: 419.174 Da
• Topological Polar Surface Area: 37.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 418.000
• 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: 4

XLogP3