Formparanate - ≥95% , CAS No.17702-57-7

CAS: 17702-57-7 Cat. No.: F989970 PubChem CID: 28699

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C=CC(=C1)OC(=O)NC)N=CN(C)C
• IUPAC Name: [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate
• InChIKey: NPCUJHYOBSHUJJ-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)
• Isomere SMILES: CC1=C(C=CC(=C1)OC(=O)NC)N=CN(C)C
• Alternative CAS-Nummer: 17702-57-7,35452-92-7 (mono-hydrochloride)
• PubChem CID: 28699
• MeSH-Eintrag: UC 34096;UC-34096;UC-34096, monohydrochloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Phenyl methylcarbamates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenyl methylcarbamates
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl methylcarbamates
• Alternative Parents: Phenoxy compounds Toluenes Carbamate esters Propargyl-type 1,3-dipolar organic compounds Formamidines Carboxamidines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl methylcarbamate - Phenoxy compound - Toluene - Carbamic acid ester - Amidine - Formamidine - Carboxylic acid amidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 235.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 235.132 Da
• Monoisotopic Mass: 235.132 Da
• Topological Polar Surface Area: 53.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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