TD-1211 - ≥97% , CAS No.949904-48-7

CAS: 949904-48-7 Cat. No.: T1289309 Formule: C₂₆H₃₉N₃O₄ Poids moléculaire: 457.6 PubChem CID: 67156338

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Type d'action

ANTAGONIST

Pureté

≥97%

Propriétés du produit

ALogP

2.6

Noms et identifiants

Sourires canoniques

C1CCC(CC1)CN(CCN2C3CCC2CC(C3)C4=CC(=CC=C4)C(=O)N)C(=O)C(CO)O

IUPAC Name

3-[(1S,5R)-8-[2-[cyclohexylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

InChIKey

ATLYLVPZNWDJBW-NHYNNZIHSA-N

INCHI

1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32)/t21?,22-,23+,24-/m0/s1

Isomères SMILES

C1CCC(CC1)CN(CCN2[C@@H]3CC[C@H]2CC(C3)C4=CC(=CC=C4)C(=O)N)C(=O)[C@H](CO)O

CAS alternatif

949904-48-7

PubChem CID

67156338

Termes d'entrée MeSH

3-(8-(2-(cyclohexylmethyl(2,3-dihydroxypropionyl)amino)ethyl)-8-azabicyclo(3.2.1)oct-3-yl)benzamide;3-endo-(8-(2-(cyclohexylmethyl-((S)-2,3-dihydroxypropionyl)amino)ethyl)-8-azabicyclo(3.2.1)oct-3-yl)benzamide;TD-1211

Poids moléculaire

457.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Tropane alkaloids
      • Subclass Phenyltropanes

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Tropane alkaloids
• Subclass: Phenyltropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltropanes
• Alternative Parents: Phenylpiperidines Benzamides Benzoyl derivatives Aralkylamines Monosaccharides N-alkylpyrrolidines Tertiary carboxylic acid amides Amino acids and derivatives 1,2-diols Secondary alcohols Trialkylamines Primary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyltropane - Phenylpiperidine - Benzamide - Benzoic acid or derivatives - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Monosaccharide - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Tertiary amine - Secondary alcohol - Primary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - 1,2-diol - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Primary alcohol - Alcohol - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltropanes. These are compounds containing a phenyl group linked to a tropane moiety. Tropane is an organonitrogenous [3.2.1] bicyclic organic compound.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 457.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 457.294 Da
• Monoisotopic Mass: 457.294 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 654.000
• 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: 1

Foire aux questions

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 room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 949904-48-7, the molecular formula is C26H39N3O4, and the molecular weight is 457.6 g/mol. InChIKey ATLYLVPZNWDJBW-NHYNNZIHSA-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.