Devaleryl Valsartan Impurity - ≥99% , CAS No.676129-92-3

CAS: 676129-92-3 Cat. No.: D649628 Molecular Weight: 351.4 PubChem CID: 10315945

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Devaleryl Valsartan Impurity is an intermediate in the synthesis of Valsartan.

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Devaleryl Valsartan Impurity is an intermediate in the synthesis of Valsartan.

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

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3
• IUPAC Name: (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
• InChIKey: NSXSCTCKWRSTHJ-KRWDZBQOSA-N
• INCHI: 1S/C19H21N5O2/c1-12(2)17(19(25)26)20-11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18-21-23-24-22-18/h3-10,12,17,20H,11H2,1-2H3,(H,25,26)(H,21,22,23,24)/t17-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)O)NCC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3
• PubChem CID: 10315945
• Molecular Weight: 351.4

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 Alpha amino acids and derivatives
            • Level7 Valine 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 - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Biphenyls and derivatives Phenyltetrazoles and derivatives L-alpha-amino acids Phenylmethylamines Benzylamines Aralkylamines Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Biphenyl - Phenyltetrazole - Alpha-amino acid - L-alpha-amino acid - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Tetrazole - Amino acid - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: DMSO : 250 mg/mL (711.44 mM; Need ultrasonic)
• Molecular Weight: 351.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 351.17 Da
• Monoisotopic Mass: 351.17 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 453.000
• Isotope Atom Count: 0
• 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