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1-Ethynylnaphthalene

CAT: 0804-HY-111430-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-111430-01Size:1 g
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Description
1-Ethynylnaphthalene is a selective inhibitor of cytochrome P450 1B1. 1-Ethynylnaphthalene is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
15727-65-8
UNSPSC
12352005
Hazard Statement
H226
Target
Cytochrome P450
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/1-Ethynylnaphthalene.html
Concentration
10mM
Purity
99.71
Solubility
DMSO : ≥ 125 mg/mL
Smiles
C#CC1=C2C=CC=CC2=CC=C1
Molecular Formula
C12H8
Molecular Weight
152.20
Precautions
H226
References & Citations
[1]Liehr JG, et al. 4-Hydroxylation of estradiol by human uterine myometrium and myoma microsomes: implications for the mechanism of uterine tumorigenesis. Proc Natl Acad Sci U S A. 1995 Sep 26;92 (20) :9220-4.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-Ethynylnaphthalene
CAS Number15727-65-8
PubChem CID123357
IUPAC Name1-ethynylnaphthalene
Molecular FormulaC12H8
Molecular Weight152.19
XLogP3.8
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity195
SMILES
C#CC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C12H8/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h1,3-9H
InChIKey
MCZUXEWWARACSP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Ethynylnaphthalene
CAS: 15727-65-8
CID: 123357
Formula: C12H8
MW: 152.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.19
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass152.062600255
Monoisotopic Mass152.062600255
Topological Polar Surface Area0 Ų
Heavy Atom Count12
Formal Charge0
Complexity195
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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