3-Picoline - ≥99.5%(GC) , CAS No.108-99-6

CAS: 108-99-6 Cat. No.: P109210 Formula: C₆H₇N Molecular Weight: 93.13 Beilstein Registry Number: 1366 EC Number: 203-636-9

GRADE & PURITY ≥99.5%(GC)

Synonyms

meta-Methylpyridine|3-methyl pyridin|3-Methyl pyridine|.BETA.-PICOLINE [MI]|m-Picoline|3-Mepy|.BETA.-PICOLINE [IARC]|METHYLPYRIDINE, 3-|.beta.-Methylpyridine|beta-Picoline|5-methylpyridine|m-Methylpyridine|pyridine, 3-methyl|Pyridine, 3-methyl-|beta-Methylpyridine|PICOLINE (FLAMMABLE LIQUID LABEL)|3-METHYLPYRIDINE|beta-PICOLINE (IARC)|3-METHYLPYRIDINE [HSDB]|.beta.-Picoline|m-Picoline [UN2313] [Flammable liquid]|3-Picoline|3-methypyridine

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

meta-Methylpyridine | 3-methyl pyridin | 3-Methyl pyridine | .BETA.-PICOLINE [MI] | m-Picoline | 3-Mepy | .BETA.-PICOLINE [IARC] | METHYLPYRIDINE, 3- | .beta.-Methylpyridine | beta-Picoline | 5-methylpyridine | m-Methylpyridine | pyridine, 3-methyl | Pyridine, 3-methyl- | beta-Methylpyridine | PICOLINE (FLAMMABLE LIQUID LABEL) | 3-METHYLP Show more

Specifications & Purity

≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99.5%(GC)

Names and Identifiers

Pubchem Sid

488180630

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180630

Canonical Smiles

CC1=CN=CC=C1

IUPAC Name

3-methylpyridine

InChIKey

ITQTTZVARXURQS-UHFFFAOYSA-N

INCHI

1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3

Isomeric SMILES

CC1=CN=CC=C1

WGK Germany

1

RTECS

TJ5000000

UN Number

2313

Packing Group

III

Molecular Weight

93.13

Beilstein

1366

Reaxy-Rn

1366

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1366&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylpyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
• External Descriptors: methylpyridine

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

Associated Targets(Human)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)

Discover Target: TBXAS1

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, alcohol, ether and most organic solvents.
• Refractive Index: 1.505-1.507
• Flash Point(°F): 98.6 °F
• Flash Point(°C): 38℃
• Boil Point(°C): 143-144°C
• Melt Point(°C): -19°C
• Molecular Weight: 93.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 93.0578 Da
• Monoisotopic Mass: 93.0578 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 52.100
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥99.5% purity, determined by gas chromatography (GC). 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 108-99-6, the molecular formula is C6H7N, and the molecular weight is 93.13 g/mol. InChIKey ITQTTZVARXURQS-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.