Repaglinide-ethyl-d5 - ≥98 atom% D,≥98% , CAS No.1217709-85-7

CAS: 1217709-85-7 Cat. No.: R334331 Formula: C₂₇H₃₁D₅N₂O₄ Molecular Weight: 457.62 PubChem CID: 45040351

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

(S)-(+)-REPAGLINIDE-D5|2-[(~2~H_5_)Ethyloxy]-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid|Repaglinide D5|Repaglinide-ethyl-d5|Repaglinide-d5|4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)benzoic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Deuterated Repaglinide, a non-sulfonylurea oral hypoglycemic agent which is used as an antidiabetic.

Specifications

Synonyms

(S)-(+)-REPAGLINIDE-D5 | 2-[(~2~H_5_)Ethyloxy]-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid | Repaglinide D5 | Repaglinide-ethyl-d5 | Repaglinide-d5 | 4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)benzoic acid

Specifications & Purity

≥98 atom% D,≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom% D,≥98%

Names and Identifiers

Pubchem Sid

528773327

Canonical Smiles

CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O

IUPAC Name

4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)benzoic acid

InChIKey

FAEKWTJYAYMJKF-NTSVIFQKSA-N

INCHI

1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1/i1D3,4D2

Isomeric SMILES

[2H]C([2H])([2H])C([2H])([2H])OC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O

PubChem CID

45040351

Molecular Weight

457.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylacetamides Benzoic acids Phenoxy compounds Phenol ethers Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Alkyl aryl ethers Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Phenylacetamide - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Dialkylarylamine - Aniline or substituted anilines - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Amino acid - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Carbonyl group - Amine - Organooxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to 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

Chemical and Physical Properties

• Solubility: Soluble in Dichloromethane, Ethyl Acetate and Methanol
• Melt Point(°C): 81-111°C (lit.)
• Molecular Weight: 457.600 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 457.299 Da
• Monoisotopic Mass: 457.299 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 5
• Defined Atom Stereocenter Count: 1
• 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