Bortezomib Pinanediol Ester - ≥97% , CAS No.205393-22-2

CAS: 205393-22-2 Cat. No.: R331903 Fórmula: C₂₉H₃₉BN₄O₄ Peso molecular: 518.46 PubChem CID: 16221476

GRADE & PURITY ≥97%

Synonyms

(1R)-(1S,2S,3R,5S)-Pinanediol-N-(N-pyrazinylphenylalaninoyl)-1-amino-3-methyl-butane-1-boronate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

(1R)-(1S,2S,3R,5S)-Pinanediol-N-(N-pyrazinylphenylalaninoyl)-1-amino-3-methylbutane-1-boronate is an intermediate in the preparation of Bortezomib and a dipeptidyl boronate proteasome inhibitor.

Specifications

Sinónimos

(1R)-(1S,2S,3R,5S)-Pinanediol-N-(N-pyrazinylphenylalaninoyl)-1-amino-3-methyl-butane-1-boronate

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

IUPAC Name

N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

InChIKey

HZCSTPSWJFWZHP-GQABWHEGSA-N

INCHI

1S/C29H39BN4O4/c1-18(2)13-25(30-37-24-16-20-15-23(28(20,3)4)29(24,5)38-30)34-26(35)21(14-19-9-7-6-8-10-19)33-27(36)22-17-31-11-12-32-22/h6-12,17-18,20-21,23-25H,13-16H2,1-5H3,(H,33,36)(H,34,35)/t20-,21-,23-,24+,25-,29-/m0/s1

Isómeros SMILES

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C5=NC=CN=C5

PubChem CID

16221476

Peso molecular

518.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Aromatic monoterpenoids Bicyclic monoterpenoids Pyrazinecarboxamides 2-heteroaryl carboxamides Fatty amides Boronic acid esters Dioxaborolanes Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Azacyclic compounds Carbonyl compounds Organic oxides Monoalkylboranes Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Aromatic monoterpenoid - Pinane monoterpenoid - Monoterpenoid - Nopinane monoterpenoid - Pyrazine carboxylic acid or derivatives - Pyrazinecarboxamide - 2-heteroaryl carboxamide - Monocyclic benzene moiety - Pyrazine - Benzenoid - Fatty amide - Fatty acyl - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid ester - Boronic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Oxacycle - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Alkylborane - Monoalkylborane - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Chloroform, Dimethyl Sulfoxide, Ethanol and Ethyl Acetate
• Punto de fusión (°C): 75-83°C (lit.)
• Peso molecular: 518.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 518.306 Da
• Monoisotopic Mass: 518.306 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 866.000
• 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: 1

XLogP3

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 205393-22-2, the molecular formula is C29H39BN4O4, and the molecular weight is 518.46 g/mol. InChIKey HZCSTPSWJFWZHP-GQABWHEGSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.