WAY-312567 - ≥98% , CAS No.330955-59-4

CAS: 330955-59-4 Cat. No.: W418058 Summenformel: C₁₆H₂₀N₂O₂S Molekulargewicht: 304.4072 PubChem CID: 776938

QUALITÄT & REINHEIT ≥98%

Synonyms

3-(1-cyclohexylbenzimidazol-2-yl)sulfanylpropanoic acid

Storage

Room temperature

Übersicht

Mycobacterium tuberculosis shikimate kinase inhibitors

Spezifikationen

Synonyme

3-(1-cyclohexylbenzimidazol-2-yl)sulfanylpropanoic acid

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Produkteigenschaften

ALogP

4.222

Rotationsfähige Bindung

5

Namen und Kennungen

Pubchem Sid

488191465

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191465

Kanonisches Lächeln

C1CCC(CC1)N2C3=CC=CC=C3N=C2SCCC(=O)O

IUPAC Name

3-(1-cyclohexylbenzimidazol-2-yl)sulfanylpropanoic acid

InChIKey

QPHBYFQFLMXRFV-UHFFFAOYSA-N

INCHI

1S/C16H20N2O2S/c19-15(20)10-11-21-16-17-13-8-4-5-9-14(13)18(16)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,20)

Isomere SMILES

C1CCC(CC1)N2C3=CC=CC=C3N=C2SCCC(=O)O

PubChem CID

776938

Molekulargewicht

304.4072

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Alkylarylthioethers N-substituted imidazoles Benzenoids Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl thioether - Alkylarylthioether - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Azacycle - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 304.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 304.125 Da
• Monoisotopic Mass: 304.125 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 360.000
• 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