3-Methylquinoline - ≥98% , CAS No.612-58-8

CAS: 612-58-8 Cat. No.: M103608 Peso molecular: 143.19 Beilstein Registry Number: 20(3/4)3472 Número EC: 210-315-7

GRADE & PURITY ≥98%

Synonyms

DTXSID60210108 | NSC109149 | NSC-109149 | A833130 | BRN 0110325 | Quinoline, 3-methyl- (7CI,8CI,9CI) | 3-METHYLQUINOLINE | 3-methyl-quinoline | METHYLQUINOLINE, 3- | InChI=1/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H | EN300-79890 | 3-methyl quinoline |

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

product description：
3-Methylquinoline is a quinoline derivative. It is widely employed for the synthesis of dyes, food coloring agents, pharmaceutical reagents, pH indicators and in various industrial processes. It has been synthesized by the methylation of quinoline with methanol in the presence of various zeolites in a fixed-bed reactor.；

application：

3-Methylquinoline may be used as carbon, nitrogen and energy supplement to investigate its degradation by Comamonas testosteroni 63. It may be used as ligand in the preparation of tetra-μ-benzoato-bis[(3-methylquinoline)copper(II)], a paddle-wheel-type dinuclear complex.

Specifications

Sinónimos

DTXSID60210108 | NSC109149 | NSC-109149 | A833130 | BRN 0110325 | Quinoline, 3-methyl- (7CI, 8CI, 9CI) | 3-METHYLQUINOLINE | 3-methyl-quinoline | METHYLQUINOLINE, 3- | InChI=1/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H, 1H | EN300-79890 | 3-methyl quinoline |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488181482
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181482
• Sonrisas canónicas: CC1=CC2=CC=CC=C2N=C1
• IUPAC Name: 3-methylquinoline
• InChIKey: DTBDAFLSBDGPEA-UHFFFAOYSA-N
• INCHI: 1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3
• Isómeros SMILES: CC1=CC2=CC=CC=C2N=C1
• WGK Alemania: 3
• RTECS: VC0527000
• Peso molecular: 143.19
• Beilstein: 20(3/4)3472
• Reaxy-Rn: 110325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110325&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Methylpyridines Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Methylpyridine - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• External Descriptors: a small molecule

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

Objetivos asociados (humanos)

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

Objetivos asociados (no humanos)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light & air sensitive
• Punto de congelación (°C): 15 °C
• Índice de refracción: 1.615
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): >110°C
• Punto de ebullición (°C): 252-253°C
• Punto de fusión (°C): 16-17°C
• Peso molecular: 143.180 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 143.073 Da
• Monoisotopic Mass: 143.073 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 133.000
• 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