3-(2-Bromoacetyl)pyridine - ≥97% , CAS No.6221-12-1

CAS: 6221-12-1 Cat. No.: B589682 분자식: C₇H₆BrNO 분자량: 200.03

GRADE & PURITY ≥97%

Synonyms

bromomethylpyridin-3-yl ketone | 3-bromoacetyl pyridine | SY287765 | NS-02030 | 2-bromo-1-pyridin-3-ylethanone | 2-Bromo-1-pyridin-3-yl-ethanone | Ethanone, 2-bromo-1-(3-pyridinyl)- | NCIOpen2_002750 | Ethanone,2-bromo-1-(3-pyridinyl)- | 3-(BROMOACETYL)PY

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

bromomethylpyridin-3-yl ketone | 3-bromoacetyl pyridine | SY287765 | NS-02030 | 2-bromo-1-pyridin-3-ylethanone | 2-Bromo-1-pyridin-3-yl-ethanone | Ethanone, 2-bromo-1-(3-pyridinyl)- | NCIOpen2_002750 | Ethanone,2-bromo-1-(3-pyridinyl)- | 3-(BROMOACETYL)PY

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥97%

이름과 식별자

정식 스마일

C1=CC(=CN=C1)C(=O)CBr

IUPAC Name

2-bromo-1-pyridin-3-ylethanone

InChIKey

IQMGXSROJBYCLS-UHFFFAOYSA-N

INCHI

1S/C7H6BrNO/c8-4-7(10)6-2-1-3-9-5-6/h1-3,5H,4H2

이성체 SMILES

C1=CC(=CN=C1)C(=O)CBr

분자량

200.03

Reaxy-Rn

114060

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114060&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Alpha-haloketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Pyridine - Alpha-haloketone - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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(비인간)

ppnK Inorganic polyphosphate/ATP-NAD kinase (17 Activities)

Discover Target: ppnK

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 200.030 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 198.963 Da
• Monoisotopic Mass: 198.963 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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