Aliskiren-d6 Hydrochloride - ≥98 atom% D,≥98% , CAS No.1246815-96-2

CAS: 1246815-96-2 Cat. No.: A337220 Molecular Weight: 594.26

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

Tekturna Hydrochloride-d6 | (αS,γS,δS,ζS)-δ-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,z-bis(1-methylethyl)benzeneoctanamide-d6 Hydrochloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Aliskiren-d6 (hydrochloride) is is deuterium labeled Aliskiren, which is a direct renin inhibitor.

Specifications

Synonyms

Tekturna Hydrochloride-d6 | (αS, γS, δS, ζS)-δ-Amino-N-(3-amino-2, 2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α, z-bis(1-methylethyl)benzeneoctanamide-d6 Hydrochloride

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

• Canonical Smiles: CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.Cl
• IUPAC Name: (2S,4S,5S,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
• InChIKey: BSJUIBZAXCXFMZ-CYLGTDGNSA-N
• INCHI: 1S/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1/i5D3,6D3
• Isomeric SMILES: [2H]C([2H])([2H])C(CNC(=O)[C@@H](C[C@@H]([C@H](C[C@H](CC1=CC(=C(C=C1)OC)OCCCOC)C(C)C)N)O)C(C)C)(C(=O)N)C([2H])([2H])[2H].Cl
• Alternate CAS: 173399-03-6(unlabelled)
• Molecular Weight: 594.26
• Reaxy-Rn: 13788726
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13788726&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Delta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: Beta amino acids and derivatives Phenylbutylamines Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Aralkylamines N-acyl amines Secondary carboxylic acid amides 1,2-aminoalcohols Secondary alcohols Primary carboxylic acid amides Dialkyl ethers Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Delta amino acid or derivatives - Phenylbutylamine - Beta amino acid or derivatives - Phenol ether - Phenoxy compound - Methoxybenzene - Anisole - Aralkylamine - Alkyl aryl ether - Fatty acyl - Benzenoid - Fatty amide - N-acyl-amine - Monocyclic benzene moiety - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Carboxamide group - 1,2-aminoalcohol - Ether - Dialkyl ether - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• 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: Methanol
• Melt Point(°C): 66-68° C
• Molecular Weight: 594.300 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 19
• Exact Mass: 593.408 Da
• Monoisotopic Mass: 593.408 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 717.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 4
• 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: 2

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