WAY-658430-A - ≥98% , CAS No.55745-69-2

CAS: 55745-69-2 Cat. No.: W417907 Fórmula: C₁₃H₁₈N₂O Peso molecular: 218.29 PubChem CID: 6453245

GRADE & PURITY ≥98%

Synonyms

1-((2,3-Dihydrobenzofuran-5-yl)methyl)piperazine | WAY-658430-A | DTXSID10204299 | EINECS 259-787-6 | 1-((2,3-Dihydro-5-benzofuryl)methyl)piperazine | 1-[(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine | 1-[(2,3-dihydro-5-benzofuryl)methyl]piperazine | A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

antihypertensives, contraceptives, peripheral vasodilators, and drugs in the treatment of parkinsonism

Specifications

Sinónimos

1-((2,3-Dihydrobenzofuran-5-yl)methyl)piperazine | WAY-658430-A | DTXSID10204299 | EINECS 259-787-6 | 1-((2,3-Dihydro-5-benzofuryl)methyl)piperazine | 1-[(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine | 1-[(2,3-dihydro-5-benzofuryl)methyl]piperazine | A

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥98%

Propiedades del producto

ALogP

1.383

Recuento HBD

1

Enlace rotable

2

Nombres e identificadores

Pubchem Sid

528768407

Sonrisas canónicas

C1COC2=C1C=C(C=C2)CN3CCNCC3

IUPAC Name

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine

InChIKey

WVVYETFQVXIRRZ-UHFFFAOYSA-N

INCHI

1S/C13H18N2O/c1-2-13-12(3-8-16-13)9-11(1)10-15-6-4-14-5-7-15/h1-2,9,14H,3-8,10H2

Isómeros SMILES

C1COC2=C1C=C(C=C2)CN3CCNCC3

PubChem CID

6453245

Peso molecular

218.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: N-alkylpiperazines Aralkylamines Alkyl aryl ethers Benzenoids Trialkylamines Oxacyclic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Secondary aliphatic amine - Ether - Secondary amine - Oxacycle - Azacycle - Organonitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 218.290 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 218.142 Da
• Monoisotopic Mass: 218.142 Da
• Topological Polar Surface Area: 24.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 228.000
• 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: 1