Acetil acid - ≥95% , CAS No.147676-78-6

CAS: 147676-78-6 Cat. No.: A1338411 分子式: C₁₈H₂₀N₄O₄ 分子量: 356.38 PubChem CID: 135565085

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

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)O)OCC)C

IUPAC Name

4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)benzoic acid

InChIKey

UUNWDXYDLDBMRV-UHFFFAOYSA-N

INCHI

1S/C18H20N4O4/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(18(24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,24,25)(H,19,20,23)

異性体SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)O)OCC)C

PubChem CID

135565085

分子量

356.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolopyrimidines
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Pyrimidones Alkyl aryl ethers Vinylogous amides Pyrazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Pyrazolopyrimidine - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Pyrazole - Vinylogous amide - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
• 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

化学的性質と物理的性質

• 分子量: 356.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 356.148 Da
• Monoisotopic Mass: 356.148 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 582.000
• 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