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ML221

CAT: 1568-C13597-100mgSize: 100 mgDry Ice: YesHazardous: No
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CAT#:1568-C13597-100mgSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
877636-42-5
Target
Angiotensin Receptor
Applications
GPCR & G Protein
Smiles
C1=CN=C (N=C1) SCC2=CC (=O) C (=CO2) OC (=O) C3=CC=C (C=C3) [N+] (=O) [O-]
Molecular Formula
C17H11N3O6S
Additionnal Information
ML221 is a potent apelin receptor (APJ) functional antagonist in cell-based assays that is >37-fold selective over the closely related angiotensin II type 1 (AT1) receptor. The IC50 values of ML221 are 0.70 and 1.75 μM in a cAMP assay and β-arrestin assay, respectively.
Storage Conditions
2 years -80 in solvent

Chemical Information

4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate

4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester is a nitrobenzoic acid.

CAS Number877636-42-5
PubChem CID7217941
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
Molecular FormulaC17H11N3O6S
Molecular Weight385.4
XLogP2.2
Topological Polar Surface Area150
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity646
SMILES
C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2
InChIKey
UASIRTUMPRQVFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate
CAS: 877636-42-5
CID: 7217941
Formula: C17H11N3O6S
MW: 385.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass385.03685625
Monoisotopic Mass385.03685625
Topological Polar Surface Area150 Ų
Heavy Atom Count27
Formal Charge0
Complexity646
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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T4390-01ML221
A19446-10ML221 10mg
A19446-5ML221 5mg
A19446-50ML221 50mg
A19446-100ML221 100mg
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