O-Desethyl Dapagliflozin - Moligand™,≥98% , CAS No.864070-37-1

CAS: 864070-37-1 Cat. No.: B1330079 분자식: C₁₉H₂₁ClO₆ 분자량: 380.82 EC 번호: 978-043-8 PubChem CID: 44580555

GRADE & PURITY Moligand™, ≥98%

Synonyms

SGLT2-IN-1 | O-Desethyl Dapagliflozin | Empagliflozin-4 | (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-hydroxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

SGLT2-IN-1 | O-Desethyl Dapagliflozin | Empagliflozin-4 | (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-hydroxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

SGLT2-IN-1 (Compound 5) is an inhibitor for sodium-dependent glucose cotransporter (SGLT2), with IC50 of 33 nM in CHO cells transfected with human SGLT2. SGLT2-IN-1 is selective for SGLT2 over SGLT1. SGLT2-IN-1 is an active metabolite of dapagliflozinacti

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: C1=CC(=CC=C1CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl)O
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: ODQAIMBPQWETBE-FQBWVUSXSA-N
• INCHI: 1S/C19H21ClO6/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1
• 이성체 SMILES: C1=CC(=CC=C1CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)O
• PubChem CID: 44580555
• 분자량: 380.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Diphenylmethanes Hexoses C-glycosyl compounds Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Oxanes Aryl chlorides Secondary alcohols 1,2-diols Oxacyclic compounds Dialkyl ethers Primary alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Diphenylmethane - Hexose monosaccharide - C-glycosyl compound - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Secondary alcohol - 1,2-diol - Ether - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Polyol - Hydrocarbon derivative - Alcohol - Organohalogen compound - Organochloride - Primary alcohol - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

• 감도: Light sensitive
• 분자량: 380.800 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 380.103 Da
• Monoisotopic Mass: 380.103 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 444.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

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.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. 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 864070-37-1, the molecular formula is C19H21ClO6, and the molecular weight is 380.82 g/mol. InChIKey ODQAIMBPQWETBE-FQBWVUSXSA-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.