Elubiol - 10mM in DMSO , CAS No.67914-69-6

CAS: 67914-69-6 Cat. No.: E425411 Summenformel: C₂₇H₃₀Cl₂N₄O₅ Molekulargewicht: 561.46 EG-Nummer: 428-030-3

QUALITÄT & REINHEIT 10mM in DMSO

Synonyms

D71061 | SCHEMBL14879570 | Elubiol | Q27275862 | DTXSID901019176 | 1-Piperazinecarboxylic acid, 4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, ethyl ester, cis- dichlorophenyl imidazoldioxolan | Dichlorophenyl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Spezifikationen

Synonyme

D71061 | SCHEMBL14879570 | Elubiol | Q27275862 | DTXSID901019176 | 1-Piperazinecarboxylic acid, 4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, ethyl ester, cis- dichlorophenyl imidazoldioxolan | Dichlorophenyl

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

IUPAC Name

ethyl 4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate

InChIKey

VEVFSWCSRVJBSM-HOFKKMOUSA-N

INCHI

1S/C27H30Cl2N4O5/c1-2-35-26(34)33-13-11-32(12-14-33)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-31-10-9-30-19-31)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,27-/m0/s1

Isomere SMILES

CCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

Molekulargewicht

561.46

Reaxy-Rn

600530

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=600530&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Piperazine carboxylic acids Aminophenyl ethers Phenoxy compounds Imidazolyl carboxylic acids and derivatives Dichlorobenzenes Dialkylarylamines Aniline and substituted anilines Ketals Alkyl aryl ethers N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Carbamate esters 1,3-dioxolanes Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aminophenyl ether - Piperazine-1-carboxylic acid - Phenoxy compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenol ether - Imidazolyl carboxylic acid derivative - 1,3-dichlorobenzene - Ketal - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Carbamic acid ester - Imidazole - Azole - Meta-dioxolane - Tertiary amine - Carbonic acid derivative - Oxacycle - Azacycle - Ether - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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

• Empfindlichkeit: light sensitive
• Molekulargewicht: 561.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 560.159 Da
• Monoisotopic Mass: 560.159 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 768.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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