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WAY-658430-A - 10mM in DMSO, high purity , CAS No.55745-69-2
Basic Description
Synonyms
55745-69-2 | 1-[(2,3-dihydro-5-benzofuryl)methyl]piperazine | 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine | 1-((2,3-Dihydro-5-benzofuryl)methyl)piperazine | 1-((2,3-Dihydrobenzofuran-5-yl)methyl)piperazine | 1-[(2,3-dihydro-1-benzofuran-5-yl)methyl]piperazine
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Dry ice packs + Cold packs
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
antihypertensives, contraceptives, peripheral vasodilators, and drugs in the treatment of parkinsonism
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
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.
Product Properties
ALogP
1.383
HBD Count
1
Rotatable Bond
2
Names and Identifiers
IUPAC Name
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine
INCHI
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
InChIKey
WVVYETFQVXIRRZ-UHFFFAOYSA-N
Smiles
C1COC2=C1C=C(C=C2)CN3CCNCC3
Isomeric SMILES
C1COC2=C1C=C(C=C2)CN3CCNCC3
PubChem CID
6453245
Molecular Weight
218.29
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mM) Max Solubility
10
Molecular Weight
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
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