4-Phenylpyrimidine - ≥97% , CAS No.3438-48-0

CAS: 3438-48-0 Cat. No.: P339064 分子式: C₁₀H₈N₂ 分子量: 156.18 EC番号: 222-345-8 PubChem CID: 18923

GRADE & PURITY ≥97%

Synonyms

VQR91IRU2R | EINECS 222-345-8 | AC-907/25014265 | DS-6698 | MLS002694538 | SCHEMBL2131373 | MFCD00006111 | MKLQPIYLZMLAER-UHFFFAOYSA- | FT-0634855 | AMY11943 | SB57256 | 6-Phenylpyrimidine | HMS3094K17 | 5-23-08-00009 (Beilstein Handbook Reference) | NSC8

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

VQR91IRU2R | EINECS 222-345-8 | AC-907/25014265 | DS-6698 | MLS002694538 | SCHEMBL2131373 | MFCD00006111 | MKLQPIYLZMLAER-UHFFFAOYSA- | FT-0634855 | AMY11943 | SB57256 | 6-Phenylpyrimidine | HMS3094K17 | 5-23-08-00009 (Beilstein Handbook Reference) | NSC8

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

504752914

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504752914

カノニカル・スマイル

C1=CC=C(C=C1)C2=NC=NC=C2

IUPAC Name

4-phenylpyrimidine

InChIKey

MKLQPIYLZMLAER-UHFFFAOYSA-N

INCHI

1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H

異性体SMILES

C1=CC=C(C=C1)C2=NC=NC=C2

PubChem CID

18923

分子量

156.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - 4-phenylpyrimidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

関連ターゲット（人間）

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 156.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 156.069 Da
• Monoisotopic Mass: 156.069 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 130.000
• 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