(+)-Guaiacin - 10mM in DMSO , CAS No.88547-66-4

CAS: 88547-66-4 Cat. No.: G426684 Fórmula: C₂₀H₂₄O₄ Peso molecular: 328.40

GRADE & PURITY 10mM in DMSO

Synonyms

CHEBI:68173 | MS-24926 | (+)-guaiacin | AKOS037515111 | s9491 | (6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol | Q27136665 | A929375 | DTXSID201319141 | HY-N2247 | UNII-O8S88V2539 | Guaiacin | Guaiacin- |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

(+)-Guaiacin, found in herbs and spices, belongs to the class of organic compounds known as aryltetralin lignans.

Specifications

Sinónimos

CHEBI:68173 | MS-24926 | (+)-guaiacin | AKOS037515111 | s9491 | (6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol | Q27136665 | A929375 | DTXSID201319141 | HY-N2247 | UNII-O8S88V2539 | Guaiacin | Guaiacin- |

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

4.613

hba_count

2

Contagem HBD

2

Ligação rotativa

3

Nomes e identificadores

Sorrisos canónicos

CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)OC

IUPAC Name

(6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol

InChIKey

TZAAYUCUPIYQBR-JGRMJRGVSA-N

INCHI

1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1

SMILES isoméricas

C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O)OC)O)OC

Peso molecular

328.40

Reaxy-Rn

2629449

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2629449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Classe Aryltetralin lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Aryltetralin lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryltetralin lignans
• Alternative Parents: Tetralins Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-aryltetralin lignan - Methoxyphenol - Tetralin - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.
• External Descriptors: lignan

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 66
• DMSO (mM) Solubilidade máxima: 200.974421437272
• Água (mg/mL) Solubilidade máxima: -1
• Peso molecular: 328.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 328.167 Da
• Monoisotopic Mass: 328.167 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 414.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Perguntas frequentes

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 88547-66-4, the molecular formula is C20H24O4, and the molecular weight is 328.40 g/mol. InChIKey TZAAYUCUPIYQBR-JGRMJRGVSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.