Stk830030 , CAS No.17994-62-6

CAS: 17994-62-6 Cat. No.: S1340794 분자식: C₁₆H₂₁N₃O₃ 분자량: 303.36

Storage

Room temperature

Shipped In

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Specifications

보관 조건

Room temperature

배송

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이름과 식별자

• 정식 스마일: CCOC(=O)C1=C(NC(=O)NC1C2=CC=C(C=C2)N(C)C)C
• IUPAC Name: ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• InChIKey: OZRQMWIPQPVTRT-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O3/c1-5-22-15(20)13-10(2)17-16(21)18-14(13)11-6-8-12(9-7-11)19(3)4/h6-9,14H,5H2,1-4H3,(H2,17,18,21)
• 분자량: 303.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Hydropyrimidines
          • Level6 Hydropyrimidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Hydropyrimidines
• Direct Parent: Hydropyrimidine carboxylic acids and derivatives
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Pyrimidones Vinylogous amides Enoate esters Ureas Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Pyrimidone - Monocyclic benzene moiety - Benzenoid - Enoate ester - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Urea - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid group.
• 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

화학 및 물리적 특성

• 분자량: 303.360 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 303.158 Da
• Monoisotopic Mass: 303.158 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 465.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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

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 17994-62-6, the molecular formula is C16H21N3O3, and the molecular weight is 303.36 g/mol. InChIKey OZRQMWIPQPVTRT-UHFFFAOYSA-N.

What documentation is provided?

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