1,3-Diethyl-1,3-diphenylurea - ≥99% , CAS No.85-98-3

CAS: 85-98-3 Cat. No.: D136745 Peso molecular: 268.35 Número EC: 201-645-2

GRADE & PURITY ≥99%

Synonyms

Centralite | Ethyl centralite | N,N'-Diethylcarbanilide

Storage

Room temperature

Shipped In

Normal

Descripción general

1,3-Diethyl-1,3-diphenylurea is a symmetrical derivative of urea.1 1,3-Diethyl-1,3-diphenylurea is a commonly employed as stabilizer in double-base propellants. Molecule of 1,3-diethyl-1,3-diphenylurea exhibits non-crystallographic C2 symmetry. Photochemically induced fluorescence (PIF) studies of 1,3-diethyl-1,3-diphenylurea as stabilizer has been reported . 1,3-Diethyl-l,3-diphenylurea (Ethylcentralite or EC) has been reported as propellant stabilizer degradation derivative. Effect of ethyl centralite on a cyclotrimethylenetrinitramine (RDX)-based polymer-bonded explosive (PBX) has been reported.
A symmetrical derivative of urea, and a common stabilizer in double-base propellants

Specifications

Sinónimos

Centralite | Ethyl centralite | N, N'-Diethylcarbanilide

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488180169
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180169
• Sonrisas canónicas: CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2
• IUPAC Name: 1,3-diethyl-1,3-diphenylurea
• InChIKey: PZIMIYVOZBTARW-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
• Isómeros SMILES: CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2
• WGK Alemania: 2
• RTECS: FE0350000
• Peso molecular: 268.35
• Reaxy-Rn: 2751977
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2751977&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Ureas Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Urea - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°F): 302 °F
• Punto de inflamación (°C): 150 °C
• Punto de ebullición (°C): 326 °C
• Punto de fusión (°C): 73-75 °C
• Peso molecular: 268.350 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 268.158 Da
• Monoisotopic Mass: 268.158 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 265.000
• 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

Referencias

1. Liang Li, Bo Jin, Yang Zhao, Rufang Peng.  (2025)  Effect of Flavonoids on the Thermal Stability of Nitrocellulose.  PROPELLANTS EXPLOSIVES PYROTECHNICS,      [PMID:] [10.1002/prep.70038]