Pyrene - ≥95%(GC) , CAS No.129-00-0

CAS: 129-00-0 Cat. No.: P119406 Formule: C₁₆H₁₀ Poids moléculaire: 202.25 Beilstein Registry Number: 1307225 Numéro CE: 204-927-3

QUALITÉ & PURETÉ ≥95%(GC)

Synonyms

Benzo (d,e,f) phenanthrene|Coal tar pitch volatiles:pyrene|Pyrene; Benzo[def]phenanthrene; NSC 17534; NSC 66449|Pyrene (purified by sublimation)|PYRENE [HSDB]|{Benzo[def]phenanthrene}|PYRENE|Benzo[def]phenanthrene|benzo(d,e,f)phenanthrene|Benzo(def)phenanthrene|beta-Pyrene|Pyrene sublimed grade|Pyrene (ACD/Name 4.0)|beta-Pyrine|Pireno|.beta.-Pyrene|Pyren|PYRENE [MI]|Pyren [German]|PYRENE [IARC]|Pyrene[def]phenanthrene|Pyrene-13C6|PYRENE (IARC)|Coal tar pitch volatiles: pyrene|Pyrene, Powder

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

Benzo (d,e,f) phenanthrene | Coal tar pitch volatiles:pyrene | Pyrene; Benzo[def]phenanthrene; NSC 17534; NSC 66449 | Pyrene (purified by sublimation) | PYRENE [HSDB] | {Benzo[def]phenanthrene} | PYRENE | Benzo[def]phenanthrene | benzo(d,e,f)phenanthrene | Benzo(def)phenanthrene | beta-Pyrene | Pyrene sublimed grade | Pyrene (ACD/Name 4.0 Afficher plus

Spécifications et pureté

≥95%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%(GC)

Noms et identifiants

Pubchem Sid

488183175

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183175

Sourires canoniques

C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

IUPAC Name

pyrene

InChIKey

BBEAQIROQSPTKN-UHFFFAOYSA-N

INCHI

1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

Isomères SMILES

C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

WGK Allemagne

2

RTECS

UR2450000

Poids moléculaire

202.25

Beilstein

1307225

Reaxy-Rn

1307225

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1307225&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Pyrenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrenes
• Alternative Parents: Phenanthrenes and derivatives Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Pyrene - Phenanthrene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
• External Descriptors: ortho- and peri-fused polycyclic arene

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 (1 Activities)

Discover Target: CYP1A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP1B1 Tchem Cytochrome P450 1B1 (2 Activities)

Discover Target: CYP1B1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP1A1 Tchem Cytochrome P450 1A1 (2 Activities)

Discover Target: CYP1A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

Discover Target: CYP1B1

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

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

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

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

GALNT2 Tchem Polypeptide N-acetylgalactosaminyltransferase 2 (34 Activities)

Discover Target: GALNT2

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

Cibles associées (non humaines)

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

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

Polycyclic aromatic hydrocarbon binding protein (16 Activities)

Explore this target

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°C): 224℃
• Point d'ébullition (°C): 404℃
• Point de fusion (°C): 150°C
• Poids moléculaire: 202.250 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 202.078 Da
• Monoisotopic Mass: 202.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 217.000
• 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