5-클로로니코틴산 - ≥95% , CAS No.22620-27-5

CAS: 22620-27-5 Cat. No.: C128099 분자식: C₆H₄ClNO₂ 분자량: 157.55 Beilstein Registry Number: 22,43 EC 번호: 678-376-6

등급 & 순도 ≥95%

Synonyms

NSC63881 | NSC-63881 | 3-CHLORO-5-PYRIDINECARBOXYLIC ACID | 5-Chloronicotinicacid | BB 0246831 | SCHEMBL486309 | BBL100324 | NSC-43132 | EN300-61853 | 5-chloropyridine-3-carboxylic acid | FT-0620295 | STL255750 | W-206773 | BCP21836 | FS-2604 | F1957-0008

Storage

Room temperature

Shipped In

보통

사양

동의어

NSC63881 | NSC-63881 | 3-CHLORO-5-PYRIDINECARBOXYLIC ACID | 5-Chloronicotinicacid | BB 0246831 | SCHEMBL486309 | BBL100324 | NSC-43132 | EN300-61853 | 5-chloropyridine-3-carboxylic acid | FT-0620295 | STL255750 | W-206773 | BCP21836 | FS-2604 | F1957-0008

사양 및 순도

≥95%

보관 조건

Room temperature

배송

보통

순수함

≥95%

이름과 식별자

Pubchem Sid

488188999

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188999

정식 스마일

C1=C(C=NC=C1Cl)C(=O)O

IUPAC Name

5-chloropyridine-3-carboxylic acid

InChIKey

XYLPLVUYPAPCML-UHFFFAOYSA-N

INCHI

1S/C6H4ClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)

이성체 SMILES

C1=C(C=NC=C1Cl)C(=O)O

분자량

157.55

Beilstein

22,43

Reaxy-Rn

115852

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115852&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aryl chloride - Aryl halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing 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

관련 대상(인간)

DAO Tchem D-amino-acid oxidase (802 Activities)

Discover Target: DAO

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 168.0-172.0℃
• 분자량: 157.550 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 156.993 Da
• Monoisotopic Mass: 156.993 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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 is the purity of this product?

This product is supplied at ≥95% 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.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 22620-27-5, the molecular formula is C6H4ClNO2, and the molecular weight is 157.55 g/mol. InChIKey XYLPLVUYPAPCML-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.