Dapagliflozin propanediol hydrate - ≥99% , Sodium/glucose cotransporter 2 inhibitor, CAS No.960404-48-2, Sodium/glucose cotransporter 2 inhibitor

CAS: 960404-48-2 Cat. No.: D305035 Summenformel: C₂₄H₃₅ClO₉ Molekulargewicht: 502.98 EG-Nummer: 811-335-4 PubChem CID: 24906252

GRADE & PURITY ≥99%

Synonyms

AKOS027250601 | BMS-512148 (2S)-1,2-propanediol, hydrate | DAPAGLIFLOZIN PROPANEDIOL COMPONENT OF XIGDUO | (2S,3R,4R,5S,6R)-2-(4-CHLORO-3-(4-ETHOXYBENZYL)PHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL COMPOUND WITH (S)-PROPANE-1,2-DIOL (1:1) HYD

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Übersicht

Dapagliflozin propanediol belongs to the class of orally administered antidiabetic agents designated as sodiumglucose cotransporter 2 (SGLT2) inhibitors.

Specifications

Synonyme

AKOS027250601 | BMS-512148 (2S)-1,2-propanediol, hydrate | DAPAGLIFLOZIN PROPANEDIOL COMPONENT OF XIGDUO | (2S,3R,4R,5S,6R)-2-(4-CHLORO-3-(4-ETHOXYBENZYL)PHENYL)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL COMPOUND WITH (S)-PROPANE-1,2-DIOL (1:1) HYD

Spezifikationen & Reinheit

≥99%

Storage

Store at -20°C,Desiccated

Verschickt in

Ice chest + Ice pads

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

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Sodium/glucose cotransporter 2 inhibitor

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

504769910

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769910

Kanonisches Lächeln

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl.CC(CO)O.O

IUPAC Name

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-propane-1,2-diol;hydrate

InChIKey

GOADIQFWSVMMRJ-UPGAGZFNSA-N

INCHI

1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1

Isomere SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl.C[C@@H](CO)O.O

Alternative CAS-Nummer

1700615-13-9,960404-48-2

PubChem CID

24906252

Molekulargewicht

502.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Ebene5 Glycosyl compounds
          • Ebene6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Diphenylmethanes Hexoses C-glycosyl compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Aryl chlorides Oxanes Secondary alcohols Polyols Oxacyclic compounds Dialkyl ethers Organochlorides Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenolic glycoside - Diphenylmethane - Hexose monosaccharide - C-glycosyl compound - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Secondary alcohol - Ether - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Primary alcohol - Aromatic heteromonocyclic compound
• Beschreibung: 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: hydrate

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

• Löslichkeit: insoluble in H2O; ≥27.4 mg/mL in EtOH; ≥69.7 mg/mL in DMSO
• Molekulargewicht: 503.000 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 502.197 Da
• Monoisotopic Mass: 502.197 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 493.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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