2-Benzothiazol-2-yl-cyclohexanecarboxylic acid - ≥95% , CAS No.852400-09-0

CAS: 852400-09-0 Cat. No.: B187117 Formule: C₁₄H₁₅NO₂S Poids moléculaire: 261.3 Numéro CE: 996-683-6 PubChem CID: 4962064

QUALITÉ & PURETÉ ≥95%

Synonyms

2-Benzothiazol-2-yl-cyclohexanecarboxylic acid|852400-09-0|2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylic acid|2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid|SCHEMBL11012013|DTXSID401248598|HMS1780F22|MFCD06655498|AKOS000200749|AKOS016341379|WAY-6

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

2-Benzothiazol-2-yl-cyclohexanecarboxylic acid | 852400-09-0 | 2-(1,3-benzothiazol-2-yl)cyclohexanecarboxylic acid | 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid | SCHEMBL11012013 | DTXSID401248598 | HMS1780F22 | MFCD06655498 | AKOS000200749 | AKOS016341379 | WAY-6

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1CCC(C(C1)C2=NC3=CC=CC=C3S2)C(=O)O

IUPAC Name

2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid

InChIKey

UYUNBKRWYMGAKX-UHFFFAOYSA-N

INCHI

1S/C14H15NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)

Isomères SMILES

C1CCC(C(C1)C2=NC3=CC=CC=C3S2)C(=O)O

PubChem CID

4962064

Poids moléculaire

261.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 261.339 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 261.082 Da
• Monoisotopic Mass: 261.082 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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 ≥95% 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 852400-09-0, the molecular formula is C14H15NO2S, and the molecular weight is 261.3 g/mol. InChIKey UYUNBKRWYMGAKX-UHFFFAOYSA-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.