3-Methylisoquinoline - ≥98% , CAS No.1125-80-0

CAS: 1125-80-0 Cat. No.: M165965 Formule: C₁₀H₉N Poids moléculaire: 143.19 Numéro CE: 214-412-5

QUALITÉ & PURETÉ ≥98%

Synonyms

3-Methylisoquinoline|1125-80-0|Isoquinoline, 3-methyl-|3-Methyl-isoquinoline|MFCD00024139|4QUO6NYB5J|CHEMBL191667|NSC-475|NSC-4619|NSC 475|NSC 4619|EINECS 214-412-5|UNII-4QUO6NYB5J|BRN 0110357|AI3-61888|3-methyl isoquinoline|3-Methyliso-quinoline|3-Methyl

Storage

Room temperature

Shipped In

FedEx DG Service

Vue d’ensemble

The metabolites of 3-methylisoquinoline were separated by adsorption and reversed-phase high-performance liquid chromatography (HPLC)

Spécifications

Synonymes

3-Methylisoquinoline | 1125-80-0 | Isoquinoline, 3-methyl- | 3-Methyl-isoquinoline | MFCD00024139 | 4QUO6NYB5J | CHEMBL191667 | NSC-475 | NSC-4619 | NSC 475 | NSC 4619 | EINECS 214-412-5 | UNII-4QUO6NYB5J | BRN 0110357 | AI3-61888 | 3-methyl isoquinoline | 3-Methyliso-quinoline | 3-Methyl

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488181972

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181972

Sourires canoniques

CC1=CC2=CC=CC=C2C=N1

IUPAC Name

3-methylisoquinoline

InChIKey

FVVXWRGARUACNW-UHFFFAOYSA-N

INCHI

1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3

Isomères SMILES

CC1=CC2=CC=CC=C2C=N1

WGK Allemagne

3

RTECS

NX2000000

Poids moléculaire

143.19

Reaxy-Rn

110357

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110357&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Methylpyridines Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Methylpyridine - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point d'ébullition (°C): 251 °C
• Point de fusion (°C): 63-65°C
• Poids moléculaire: 143.180 g/mol
• XLogP3: 2.700
• 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

Foire aux questions

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 is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 1125-80-0, the molecular formula is C10H9N, and the molecular weight is 143.19 g/mol. InChIKey FVVXWRGARUACNW-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.