GRADE & PURITY ≥95%(GC)

Synonyms

UNII-3RY1AV3CER | Naphthalene, 1,3-dimethyl- | D0830 | 1,3-Di(methyl-d3)-naphthalene | InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H | 1,3-Dimethyl naphthalene | LS-14058 | DIMETHYLNAPHTHALENE, 1,3- | 1,3-DMN | QHJMFSMPSZREIF-UHFFFAOYSA-N | F

Storage

Room temperature

Shipped In

Normal

Overview

1,3-Dimethylnaphthalene is a polycyclic aromatic hydrocarbon (PAH) that has been shown to have cytochrome P 450 2A6 and 2A5 inhibitory activities.

Specifications

Synonyms

UNII-3RY1AV3CER | Naphthalene, 1, 3-dimethyl- | D0830 | 1, 3-Di(methyl-d3)-naphthalene | InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H, 1-2H | 1, 3-Dimethyl naphthalene | LS-14058 | DIMETHYLNAPHTHALENE, 1, 3- | 1, 3-DMN | QHJMFSMPSZREIF-UHFFFAOYSA-N | F

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488181308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181308
• Canonical Smiles: CC1=CC2=CC=CC=C2C(=C1)C
• IUPAC Name: 1,3-dimethylnaphthalene
• InChIKey: QHJMFSMPSZREIF-UHFFFAOYSA-N
• INCHI: 1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3
• Isomeric SMILES: CC1=CC2=CC=CC=C2C(=C1)C
• WGK Germany: 3
• RTECS: QJ4420000
• Molecular Weight: 156.23
• Beilstein: 2039380
• Reaxy-Rn: 2039378
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2039378&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: dimethylnaphthalene

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)

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

Associated Targets(non-human)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.61
• Flash Point(°F): 228.2 °F
• Flash Point(°C): 109°C(lit.)
• Boil Point(°C): 263°C(lit.)
• Molecular Weight: 156.220 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 156.094 Da
• Monoisotopic Mass: 156.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• 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

References

1. Yinhui Yang, Zhengfeng Chang, Xiaohong Yang, Meiling Qi, Jinliang Wang.  (2018)  Selectivity of hexaphenylbenzene-based hydrocarbon stationary phase with propeller-like conformation for aromatic and aliphatic isomers.  ANALYTICA CHIMICA ACTA,      [PMID:29534806] [10.1016/j.aca.2018.01.048]

2. Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu.  (2016)  Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27423773] [10.1016/j.chroma.2016.07.029]