6-Hydroxytrimethoprim - ≥95% , CAS No.112678-48-5

CAS: 112678-48-5 Cat. No.: H1268845 分子式: C₁₄H₁₈N₄O₄ 分子量: 306.32 PubChem CID: 135956782

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(NC2=O)N)N
• IUPAC Name: 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one
• InChIKey: FYJKTYLNKCUCLP-UHFFFAOYSA-N
• INCHI: 1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)
• PubChem CID: 135956782
• 分子量: 306.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Pyrimidones Aminopyrimidines and derivatives Alkyl aryl ethers Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Primary amine - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• External Descriptors: hydroxypyrimidine - aminopyrimidine

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

化学的性質と物理的性質

• 分子量: 306.320 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 306.133 Da
• Monoisotopic Mass: 306.133 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 477.000
• 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