1-Acetyl-3-methylurea - ≥96% , CAS No.623-59-6

CAS: 623-59-6 Cat. No.: A151230 Summenformel: C₄H₈N₂O₂ Molekulargewicht: 116.12 Beilstein Registry Number: 4(4)207

QUALITÄT & REINHEIT ≥96%

Synonyms

BRN 1753728 | 3-acetyl-1-methylurea | FT-0632620 | Acetamide, N-[(methylamino)carbonyl]- | InChI=1/C4H8N2O2/c1-3(7)6-4(8)5-2/h1-2H3,(H2,5,6,7,8 | NSC 7608 | N-Acetyl-N'-methylurea | acetamide, n-[(methylamino)carbonyl]- (en) | 5-(p-tolyl)cyclohexane-1,3-d

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

BRN 1753728 | 3-acetyl-1-methylurea | FT-0632620 | Acetamide, N-[(methylamino)carbonyl]- | InChI=1/C4H8N2O2/c1-3(7)6-4(8)5-2/h1-2H3,(H2,5,6,7,8 | NSC 7608 | N-Acetyl-N'-methylurea | acetamide, n-[(methylamino)carbonyl]- (en) | 5-(p-tolyl)cyclohexane-1,3-d

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

488184294

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184294

Kanonisches Lächeln

CC(=O)NC(=O)NC

IUPAC Name

N-(methylcarbamoyl)acetamide

InChIKey

XRVHSOXXNQTWAW-UHFFFAOYSA-N

INCHI

1S/C4H8N2O2/c1-3(7)6-4(8)5-2/h1-2H3,(H2,5,6,7,8)

Isomere SMILES

CC(=O)NC(=O)NC

RTECS

YR6850000

Molekulargewicht

116.12

Beilstein

4(4)207

Reaxy-Rn

1753728

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753728&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Organic carbonic acids and derivatives
      • Subclass Ureas
        • Ebene5 Ureides
          • Ebene6 N-acyl ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Ureides
• Direct Parent: N-acyl ureas
• Alternative Parents: Dicarboximides Acetamides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl urea - Acetamide - Dicarboximide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-acyl ureas. These are compounds containing an urea bearing a N-acyl 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

• Schmelzpunkt (°C): 180 °C
• Molekulargewicht: 116.120 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.059 Da
• Monoisotopic Mass: 116.059 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 111.000
• 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