Benzoyleneurea - 10mM in DMSO , CAS No.86-96-4

CAS: 86-96-4 Cat. No.: B426519 Formula: C₈H₆N₂O₂ Peso molecolare: 162.15 Beilstein Registry Number: 24(5)7,456 Numero EC: 201-712-6

QUALITÀ & PUREZZA 10mM in DMSO

Synonyms

2,4(1H, 3H)-Quinazolinedione|hydroxyquinazolone|1,2,3,4-Tetrahydroquinazoline-2,4-dione|2-Keto-4-quinazolinone|1H-Quinazoline-2,4-dione|(1H,3H)Quinazoline dione-2,4|2,3H)-Quinazolinedione|1~{H}-quinazoline-2,4-dione|1H,3H-quinazoline-2,4-dione|(1H,3H)-Quinazoline-2,4-dione|(1H,3H)Quinazoline dione-2,4 [French]|2,4-Dioxotetrahydroquinazoline|(1H )-Quinazolin-2,4-dione|Benzoyleneurea|Y-THYMINE|4-hydroxyquinazolone|Benzouracil|Quinazoline-2,4-dione|2,4(1H,3H)-Quinazalinendione|Fenazaquin metabolite NN5|2,4(1H,-3H)-quinazolinedione|2,4(1H,3H)-Quinazolinedione|hydroxyquinazolinone|2,4-Quinazolinedione|quinazoline-2,4(1H,3H)-dione|Quinazolinedione|SDCCGMLS-0065795.P001|Urea, benzoylene-|2,4-Dihydroxyquinazoline|quinazolin-2,4-diol|2.4(1H,3H)-Quinazolinedione|benzoylene urea|1H-Quinazoline-2,4-dione (Benzoylenurea)|1,2,3,4-tetrahydro-2,4-dioxoquinazoline

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Benzoyleneurea scaffold was used in the synthesis of novel protein geranylgeranyltransferase-I inhibitors.It was used to study the mechanism of inactivation of chymotrypsin and other serine proteases by benzoxazinones.

Specifiche

Sinonimi

2,4(1H, 3H)-Quinazolinedione | hydroxyquinazolone | 1,2,3,4-Tetrahydroquinazoline-2,4-dione | 2-Keto-4-quinazolinone | 1H-Quinazoline-2,4-dione | (1H,3H)Quinazoline dione-2,4 | 2,3H)-Quinazolinedione | 1~{H}-quinazoline-2,4-dione | 1H,3H-quinazoline-2,4-dione | (1H,3H)-Quinazoline-2,4-dione | (1H,3H)Quinazoline dione-2,4 [French] | 2,4-Di Mostra altro

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

Pubchem Sid

528769857

Sorrisi canonici

C1=CC=C2C(=C1)C(=O)NC(=O)N2

IUPAC Name

1H-quinazoline-2,4-dione

InChIKey

SDQJTWBNWQABLE-UHFFFAOYSA-N

INCHI

1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)

Isomeri SMILES

C1=CC=C2C(=C1)C(=O)NC(=O)N2

WGK Germania

2

RTECS

VA1390000

Peso molecolare

162.15

Beilstein

24(5)7,456

Reaxy-Rn

383776

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383776&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Benzenoids Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

Obiettivi associati (umani)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

Discover Target: PDE3A

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

PDE4B Tclin Phosphodiesterase 4B (2748 Activities)

Discover Target: PDE4B

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

PDE7A Tclin Phosphodiesterase 7A (1104 Activities)

Discover Target: PDE7A

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

Obiettivi associati (non umani)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 354°C(lit.)
• Peso molecolare: 162.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 227.000
• 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