1,3-Dimethylnaphthalene - ≥95%(GC) , CAS No.575-41-7

CAS: 575-41-7 Cat. No.: D155003 Peso molecular: 156.23 Beilstein Registry Number: 2039380 Número EC: 209-384-6

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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

• Pubchem Sid: 488181308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181308
• Sonrisas canónicas: 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
• Isómeros SMILES: CC1=CC2=CC=CC=C2C(=C1)C
• WGK Alemania: 3
• RTECS: QJ4420000
• Peso molecular: 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
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

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

• Índice de refracción: 1.61
• Punto de inflamación (°F): 228.2 °F
• Punto de inflamación (°C): 109°C(lit.)
• Punto de ebullición (°C): 263°C(lit.)
• Peso molecular: 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

Referencias

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]