Biotin-PEG4-NHS ester - ≥98% , CAS No.459426-22-3

CAS: 459426-22-3 Cat. No.: B595039 분자식: C₂₅H₄₀N₄O₁₀S 분자량: 588.67 EC 번호: 812-608-0

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Biotin-PEG4-NHS ester is PEG derivative containing a biotin group and an NHS ester group. The hydrophilic PEG spacer increases solubility in aqueous media. The NHS group reacts specifically and efficiently with lysine and N-terminal amino groups at pH 7-9 to form stable amide bonds.

Specifications

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• 정식 스마일: C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• InChIKey: DTLVBHCSSNJCMJ-JXQFQVJHSA-N
• INCHI: 1S/C25H40N4O10S/c30-20(4-2-1-3-19-24-18(17-40-19)27-25(34)28-24)26-8-10-36-12-14-38-16-15-37-13-11-35-9-7-23(33)39-29-21(31)5-6-22(29)32/h18-19,24H,1-17H2,(H,26,30)(H2,27,28,34)/t18-,19-,24-/m0/s1
• 이성체 SMILES: C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
• 분자량: 588.67
• Reaxy-Rn: 14429500
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14429500&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Thienoimidazolidines Imidazolidinones N-acyl amines Pyrrolidine-2-ones Dicarboximides Thiophenes Thiolanes Lactams Ureas Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Dialkyl ethers Organic oxides Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Thienoimidazolidine - Fatty amide - Imidazolidinone - N-acyl-amine - Pyrrolidone - Fatty acyl - 2-pyrrolidone - Dicarboximide - Imidazolidine - Pyrrolidine - Thiolane - Thiophene - Carboxamide group - Urea - Lactam - Secondary carboxylic acid amide - Dialkylthioether - Azacycle - Carboxylic acid derivative - Thioether - Monocarboxylic acid or derivatives - Dialkyl ether - Ether - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene 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

화학 및 물리적 특성

• 용해성: Solubility in DMSO, DMF, DCM
• 분자량: 588.700 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 22
• Exact Mass: 588.247 Da
• Monoisotopic Mass: 588.247 Da
• Topological Polar Surface Area: 196.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 847.000
• 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

참고 문헌

1. Shuang-Qiang Liu, Zhi-Chen Mao, Yan-Li Xu, Xiao-Man Chen, Hui-Ling Wang, Qi Wang, Jian-Hua Wei, Ri-Zhen Huang, Ye Zhang.  (2022)  Discovery of two biotin-PEG4‑diarylidenyl piperidone prodrugs as potent antitumor agents with good efficacy, limited toxicity, and low resistance.  BIOORGANIC CHEMISTRY,      [PMID:36538834] [10.1016/j.bioorg.2022.106323]

자주 묻는 질문

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.

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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 459426-22-3, the molecular formula is C25H40N4O10S, and the molecular weight is 588.67 g/mol. InChIKey DTLVBHCSSNJCMJ-JXQFQVJHSA-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.