E6446 dihydrochloride - ≥98% , CAS No.1345675-25-3

CAS: 1345675-25-3 Cat. No.: E413596 분자식: C₂₇H₃₇Cl₂N₃O₃ 분자량: 522.51 PubChem CID: 72698607

등급 & 순도 ≥98%

Synonyms

Benzoxazole,6-​[3-​(1-​pyrrolidinyl)​propoxy]​-​2-​[4-​[3-​(1-​pyrrolidinyl)​propoxy]​phenyl]​-​,hydrochloride (1:2)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

E6446 dihydrochloride E6446 dihydrochloride is a specific Toll-like receptor 9 inhibitor.

Targets

TLR9

In vivo

E6446 is orally bioavailable (20%) and has high volumes of distribution in mice (95.9 l/kg).

사양

동의어

Benzoxazole,6-​[3-​(1-​pyrrolidinyl)​propoxy]​-​2-​[4-​[3-​(1-​pyrrolidinyl)​propoxy]​phenyl]​-​,hydrochloride (1:2)

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

E6446 dihydrochloride is a specific Toll-like receptor 9 inhibitor.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

ANTAGONIST

순수함

≥98%

제품 특성

ALogP

5.336

회전 가능한 결합

11

이름과 식별자

Pubchem Sid

504772290

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772290

정식 스마일

C1CCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(O3)C=C(C=C4)OCCCN5CCCC5.Cl.Cl

IUPAC Name

6-(3-pyrrolidin-1-ylpropoxy)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazole;dihydrochloride

InChIKey

DQOUZINBHKWGGM-UHFFFAOYSA-N

INCHI

1S/C27H35N3O3.2ClH/c1-2-14-29(13-1)17-5-19-31-23-9-7-22(8-10-23)27-28-25-12-11-24(21-26(25)33-27)32-20-6-18-30-15-3-4-16-30;;/h7-12,21H,1-6,13-20H2;2*1H

이성체 SMILES

C1CCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(O3)C=C(C=C4)OCCCN5CCCC5.Cl.Cl

PubChem CID

72698607

분자량

522.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Benzoxazoles Phenoxy compounds Phenol ethers Alkyl aryl ethers N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - Benzoxazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Hydrochloride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro Water: 100 mg/mL (191.38 mM); DMSO: 3 mg/mL (5.74 mM); Ethanol: 2 mg/mL (3.82 mM)
• DMSO(mg/mL) 최대 용해도: 3
• DMSO(mM) 최대 용해도: 5.7415169087673
• 물(mg/mL) 최대 용해도: 100
• 물(mM) 최대 용해도: 191.38389695891
• 분자량: 522.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 521.221 Da
• Monoisotopic Mass: 521.221 Da
• Topological Polar Surface Area: 51.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 559.000
• 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: 3

XLogP3

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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

The CAS Number is 1345675-25-3, the molecular formula is C27H37Cl2N3O3, and the molecular weight is 522.51 g/mol. InChIKey DQOUZINBHKWGGM-UHFFFAOYSA-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.