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CTEP Derivative

CAT: 0498-bs-6406C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-6406C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
802906-73-6
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO
Smiles
CC1=C(C#CC2=CC(Cl)=NC=C2)N=C(C)N1C1C=CC(F)=CC=1
Molecular Formula
C18 H13 Cl F N3
Molecular Weight
325.77
InChI
InChI=1S/C18H13ClFN3/c1-12-17 (8-3-14-9-10-21-18 (19) 11-14) 22-13 (2) 23 (12) 16-6-4-15 (20) 5-7-16/h4-7,9-11H,1-2H3
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power

Chemical Information

Basimglurant

Basimglurant has been used in trials studying the diagnostic and treatment of Depression, Fragile X Syndrome, and Major Depressive Disorder.

CAS Number802906-73-6
PubChem CID11438771
IUPAC Name2-chloro-4-[2-[1-(4-fluorophenyl)-2,5-dimethylimidazol-4-yl]ethynyl]pyridine
Molecular FormulaC18H13ClFN3
Molecular Weight325.8
XLogP4.5
Topological Polar Surface Area30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity465
SMILES
CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl
InChI
InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
InChIKey
UPZWINBEAHDTLA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Basimglurant
CAS: 802906-73-6
CID: 11438771
Formula: C18H13ClFN3
MW: 325.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.8
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass325.0782033
Monoisotopic Mass325.0782033
Topological Polar Surface Area30.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity465
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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