1-Methylimidazole - ≥99% , CAS No.616-47-7

CAS: 616-47-7 Cat. No.: M109227 Formula: C₄H₆N₂ Molecular Weight: 82.1 Beilstein Registry Number: 105197 EC Number: 210-484-7

GRADE & PURITY ≥99%

Synonyms

1-Methyl-1H-imidazole | N-Methylimidazole | N-methyl-imidazole | D70869 | NCGC00261516-01 | NSC88064 | NSC-88064 | EN300-21628 | F0001-1635 | EINECS 210-484-7 | LP00831 | NSC 88064 | STL146559 | 1-methylimidazole | 1-methyl-imidazole | 1-Methylimidazole,

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

1-Methyl-1H-imidazole | N-Methylimidazole | N-methyl-imidazole | D70869 | NCGC00261516-01 | NSC88064 | NSC-88064 | EN300-21628 | F0001-1635 | EINECS 210-484-7 | LP00831 | NSC 88064 | STL146559 | 1-methylimidazole | 1-methyl-imidazole | 1-Methylimidazole,

Specifications & Purity

≥99%

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488179620

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179620

Canonical Smiles

CN1C=CN=C1

IUPAC Name

1-methylimidazole

InChIKey

MCTWTZJPVLRJOU-UHFFFAOYSA-N

INCHI

1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3

Isomeric SMILES

CN1C=CN=C1

WGK Germany

1

RTECS

NI7000000

UN Number

2922

Packing Group

II

Molecular Weight

82.1

Beilstein

105197

Reaxy-Rn

105197

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105197&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - 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 n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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

Associated Targets(Human)

EPHX1 Tchem Epoxide hydrolase 1 (644 Activities)

Discover Target: EPHX1

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

ARSA Tbio Cerebroside-sulfatase (655 Activities)

Discover Target: ARSA

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

HEK293 (82097 Activities)

Explore this target

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

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

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

Staphylococcus aureus (210822 Activities)

Explore this target

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

Streptococcus pyogenes (16140 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with water.
• Sensitivity: Hygroscopic & Air sensitive
• Refractive Index: 1.4955-1.4975
• Flash Point(°F): 197.6 °F
• Flash Point(°C): 92 °C
• Boil Point(°C): 198°C
• Melt Point(°C): -6°C
• Molecular Weight: 82.100 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 82.0531 Da
• Monoisotopic Mass: 82.0531 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 44.800
• 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

How should this product be stored?

Store in a cool place, desiccated, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 616-47-7, the molecular formula is C4H6N2, and the molecular weight is 82.1 g/mol. InChIKey MCTWTZJPVLRJOU-UHFFFAOYSA-N.