Aladorian - ≥99% , CAS No.865433-00-7

CAS: 865433-00-7 Cat. No.: A1044174 Molecular Weight: 267.3 PubChem CID: 11161474

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)SCCN(C2)C(=O)C(=O)O
• IUPAC Name: 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetic acid
• InChIKey: FPWBHFYYVSNIFZ-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO4S/c1-17-9-2-3-10-8(6-9)7-13(4-5-18-10)11(14)12(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16)
• Isomeric SMILES: COC1=CC2=C(C=C1)SCCN(C2)C(=O)C(=O)O
• PubChem CID: 11161474
• Molecular Weight: 267.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazepines
• Alternative Parents: Alpha amino acids and derivatives Anisoles Alkylarylthioethers Alkyl aryl ethers Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazepine - Alpha-amino acid or derivatives - Aryl thioether - Anisole - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Thioether - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
• 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: 267.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 267.057 Da
• Monoisotopic Mass: 267.057 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 336.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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