PROTO-1 - ≥98% , CAS No.312951-85-2

CAS: 312951-85-2 Cat. No.: P693041 分子式: C₁₇H₁₉ClN₄O₂S 分子量: 378.9 PubChem CID: 1069493

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

製品の性質

• ALogP: 2.8

名前と識別子

• カノニカル・スマイル: CCN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)NC3=CC=C(C=C3)Cl
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• InChIKey: QBLKUVUKIZEWAL-UHFFFAOYSA-N
• INCHI: 1S/C17H19ClN4O2S/c1-2-22-8-7-12-13(9-22)25-16(14(12)15(19)23)21-17(24)20-11-5-3-10(18)4-6-11/h3-6H,2,7-9H2,1H3,(H2,19,23)(H2,20,21,24)
• 異性体SMILES: CCN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)NC3=CC=C(C=C3)Cl
• PubChem CID: 1069493
• 分子量: 378.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Thienopyridines Pyridinecarboxamides Thiophene carboxamides Aralkylamines Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - Pyridinecarboxamide - Thienopyridine - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Vinylogous amide - Thiophene - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 378.900 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 378.092 Da
• Monoisotopic Mass: 378.092 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 501.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 312951-85-2, the molecular formula is C17H19ClN4O2S, and the molecular weight is 378.9 g/mol. InChIKey QBLKUVUKIZEWAL-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.