Ethyl 5-pyrimidinecarboxylate - ≥98% , CAS No.40929-50-8

CAS: 40929-50-8 Cat. No.: E170215 분자식: C₇H₈N₂O₂ 분자량: 152.15 EC 번호: 628-882-8

GRADE & PURITY ≥98%

Synonyms

SCHEMBL489451 | A18751 | InChI=1/C7H8N2O2/c1-2-11-7(10)6-3-8-5-9-4-6/h3-5H,2H2,1H | EN300-7261514 | FT-0649923 | SB57551 | Ethyl pyrimidine-5-carboxylate;Ethyl 5-Pyrimidinecarboxylate | ethyl pyrimidine-5-carboxylate | DTXSID90400994 | Ethyl 5-pyrimidinec

Storage

Room temperature

Shipped In

Normal

개요

Ethyl 5-pyrimidinecarboxylate or pyrimidine-5-carboxylic acid ethyl ester can be prepared from 5-bromo-pyrimidine by metalation followed by treating with ethyl cyanoformate.

Specifications

동의어

SCHEMBL489451 | A18751 | InChI=1/C7H8N2O2/c1-2-11-7(10)6-3-8-5-9-4-6/h3-5H,2H2,1H | EN300-7261514 | FT-0649923 | SB57551 | Ethyl pyrimidine-5-carboxylate;Ethyl 5-Pyrimidinecarboxylate | ethyl pyrimidine-5-carboxylate | DTXSID90400994 | Ethyl 5-pyrimidinec

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

504762927

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762927

정식 스마일

CCOC(=O)C1=CN=CN=C1

IUPAC Name

ethyl pyrimidine-5-carboxylate

InChIKey

YCWDQAKDVQNVAR-UHFFFAOYSA-N

INCHI

1S/C7H8N2O2/c1-2-11-7(10)6-3-8-5-9-4-6/h3-5H,2H2,1H3

이성체 SMILES

CCOC(=O)C1=CN=CN=C1

WGK 독일

3

NSC 번호

C7H8N2O2

분자량

152.15

Reaxy-Rn

608322

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608322&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the 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

화학 및 물리적 특성

• 굴절률: n20/D: 1.495 (lit.)
• 발화점(°F): 230 °F
• 발화점(°C): 110 °C
• 끓는점(°C): 103 °C/12 mmHg (lit.)
• 분자량: 152.150 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 152.059 Da
• Monoisotopic Mass: 152.059 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 40929-50-8, the molecular formula is C7H8N2O2, and the molecular weight is 152.15 g/mol. InChIKey YCWDQAKDVQNVAR-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.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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.