CID 9934372 , CAS No.124784-31-2

CAS: 124784-31-2 Cat. No.: C951978 Molecular Weight: 469.600

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Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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

Names and Identifiers

• Canonical Smiles: CCOC(=O)NC1=CC=C(C=C1)SC[C@H]2CO[C@](O2)(CN3C=CN=C3)C4=CC=C(C=C4)OC
• IUPAC Name: ethyl N-[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate
• InChIKey: KLEPCGBEXOCIGS-QPPBQGQZSA-N
• INCHI: 1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)/t21-,24+/m1/s1
• Molecular Weight: 469.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Thiophenol ethers Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Alkylarylthioethers Ketals N-substituted imidazoles 1,3-dioxolanes Carbamate esters Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Thiophenol ether - Methoxybenzene - Alkyl aryl ether - Ketal - Alkylarylthioether - N-substituted imidazole - Meta-dioxolane - Azole - Imidazole - Carbamic acid ester - Heteroaromatic compound - Azacycle - Oxacycle - Thioether - Organoheterocyclic compound - Sulfenyl compound - Acetal - Ether - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 469.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 469.167 Da
• Monoisotopic Mass: 469.167 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 613.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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