Boceprevir InterMediates - ≥96% , CAS No.565456-77-1

CAS: 565456-77-1 Cat. No.: R589501 Molecular Weight: 205.68 EC Number: 611-400-5 PubChem CID: 11229498

GRADE & PURITY ≥96%

Synonyms

EN300-7368058 | J-500330 | Methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxylate hydrochloride | (1R,2S,5S)-6,6-DIMETHYL-3-AZA-BICYCLO[3.1.0]HEXANE-2-CARBOXYLICACIDMETHYLESTERHYDROCHLORIDE | (1R,2S,5S)-Methyl 6,6-dimethyl-3-azabicyclo[3.1

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

EN300-7368058 | J-500330 | Methyl (1R, 2S, 5S)-6, 6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxylate hydrochloride | (1R, 2S, 5S)-6, 6-DIMETHYL-3-AZA-BICYCLO[3.1.0]HEXANE-2-CARBOXYLICACIDMETHYLESTERHYDROCHLORIDE | (1R, 2S, 5S)-Methyl 6, 6-dimethyl-3-azabicyclo[3.1

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504766187
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766187
• Canonical Smiles: CC1(C2C1C(NC2)C(=O)OC)C.Cl
• IUPAC Name: methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
• InChIKey: FKVUDBWXNAFSPB-MKXDVQRUSA-N
• INCHI: 1S/C9H15NO2.ClH/c1-9(2)5-4-10-7(6(5)9)8(11)12-3;/h5-7,10H,4H2,1-3H3;1H/t5-,6-,7-;/m0./s1
• Isomeric SMILES: CC1([C@@H]2[C@H]1[C@H](NC2)C(=O)OC)C.Cl
• Alternate CAS: 565456-77-1
• PubChem CID: 11229498
• Molecular Weight: 205.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Bicyclic amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives
• Direct Parent: Bicyclic amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Piperidinecarboxylic acids Pyrrolidine carboxylic acids Methyl esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Bicyclic amino acid - Alpha-amino acid ester - Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Piperidine - Methyl ester - Pyrrolidine - Carboxylic acid ester - Amino acid or derivatives - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Hydrochloride - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic amino acids and derivatives. These are sugar amino acids in which the amino acid is attached to or partly borne within a bicyclic ring system.
• 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

• Molecular Weight: 205.680 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.087 Da
• Monoisotopic Mass: 205.087 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

XLogP3