Benzoyleneurea - ≥98%(HPLC) , CAS No.86-96-4

CAS: 86-96-4 Cat. No.: B152549 분자식: C₈H₆N₂O₂ 분자량: 162.15 Beilstein Registry Number: 24(5)7,456 EC 번호: 201-712-6

등급 & 순도 ≥98%(HPLC)

Synonyms

AI3-28016 | MFCD00006699 | 2,4(1H, 3H)-Quinazolinedione | CCG-266295 | HMS543F09 | hydroxyquinazolone | HY-N7089 | 1,2,3,4-Tetrahydroquinazoline-2,4-dione | 18K00A531C | 2-Keto-4-quinazolinone | FS-2867 | 1H-Quinazoline-2,4-dione | (1H,3H)Quinazoline dion

Storage

Room temperature

Shipped In

Normal

개요

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.

사양

동의어

AI3-28016 | MFCD00006699 | 2,4(1H, 3H)-Quinazolinedione | CCG-266295 | HMS543F09 | hydroxyquinazolone | HY-N7089 | 1,2,3,4-Tetrahydroquinazoline-2,4-dione | 18K00A531C | 2-Keto-4-quinazolinone | FS-2867 | 1H-Quinazoline-2,4-dione | (1H,3H)Quinazoline dion

사양 및 순도

≥98%(HPLC)

보관 조건

Room temperature

배송

Normal

작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

488183626

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183626

정식 스마일

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)

이성체 SMILES

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

WGK 독일

2

RTECS

VA1390000

분자량

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
    • 분류 Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water;ammonium hydroxide: soluble 10 mg/mL DMF: soluble alcohols: slightly soluble
• 녹는점(°C): 354°C(lit.)
• 분자량: 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

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 86-96-4, the molecular formula is C8H6N2O2, and the molecular weight is 162.15 g/mol. InChIKey SDQJTWBNWQABLE-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.