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MRS4608

CAT: 0013-GTR19242116-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242116-02Size:50 mg
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Description
MRS4608 is a potent and selective P2Y14 receptor antagonist. It is a valuable research tool for investigating the role of this receptor in inflammation, neuropathic pain, and immune cell chemotaxis in both in vitro and in vivo experimental models.
CAS Number
2370976-04-6
Smiles
O=C (O) C1=CC=2C=C (C=CC2C (=C1) C=3C=CC (=CC3) C45CCN (CC4) CC5) C6=CC=C (C=C6) C (F) (F) F
Molecular Formula
C31H26F3NO2
Molecular Weight
501.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 139392013
CAS Number2370976-04-6
PubChem CID139392013
IUPAC Name4-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
Molecular FormulaC31H26F3NO2
Molecular Weight501.5
XLogP5.3
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity792
SMILES
C1CN2CCC1(CC2)C3=CC=C(C=C3)C4=C5C=CC(=CC5=CC(=C4)C(=O)O)C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C31H26F3NO2/c32-31(33,34)26-8-1-20(2-9-26)22-5-10-27-23(17-22)18-24(29(36)37)19-28(27)21-3-6-25(7-4-21)30-11-14-35(15-12-30)16-13-30/h1-10,17-19H,11-16H2,(H,36,37)
InChIKey
SSHPNRDLABGEOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 139392013
CAS: 2370976-04-6
CID: 139392013
Formula: C31H26F3NO2
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass501.19156356
Monoisotopic Mass501.19156356
Topological Polar Surface Area40.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity792
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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