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4-Phenoxybenzylamine

CAT: 0804-HY-18563-01Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-18563-01Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4-Phenoxybenzylamine inhibits the function of the NS3 protein by stabilizing an inactive conformation with an IC50 of about 500 μM against FL NS3/4a.
CAS Number
107622-80-0
UNSPSC
12352005
Hazard Statement
H301, H315, H318, H335, H410
Target
HCV
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/4-Phenoxybenzylamine.html
Purity
98.92
Solubility
DMSO : 12.5 mg/mL (ultrasonic)
Smiles
NCC1=CC=C(OC2=CC=CC=C2)C=C1
Molecular Formula
C13H13NO
Molecular Weight
199.25
Precautions
H301, H315, H318, H335, H410
References & Citations
[1]Saalau-Bethell SM, et al. Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function. Nat Chem Biol. 2012 Nov;8 (11) :920-5.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(4-Phenoxyphenyl)methanamine
CAS Number107622-80-0
PubChem CID2760343
IUPAC Name(4-phenoxyphenyl)methanamine
Molecular FormulaC13H13NO
Molecular Weight199.25
XLogP2.3
Topological Polar Surface Area35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity169
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CN
InChI
InChI=1S/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2
InChIKey
CCAZAGUSBMVSAR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Phenoxyphenyl)methanamine
CAS: 107622-80-0
CID: 2760343
Formula: C13H13NO
MW: 199.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight199.25
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass199.099714038
Monoisotopic Mass199.099714038
Topological Polar Surface Area35.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity169
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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