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

CAS: 55745-69-2 Cat. No.: W417907 Formule: C₁₃H₁₈N₂O Poids moléculaire: 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

Vue d’ensemble

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

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

ALogP

1.383

Nombre de HBD

1

Liaison rotative

2

Noms et identifiants

Pubchem Sid

528768407

Sourires canoniques

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

Isomères SMILES

C1COC2=C1C=C(C=C2)CN3CCNCC3

PubChem CID

6453245

Poids moléculaire

218.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 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