TPA-023B

CAT: 0607-BA6668-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6668-10Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

425377-76-0

Form

A solid

Molecular Formula

C21H15F2N5O

Molecular Weight

391.37

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Tpa-023B

GABA-A Receptor Agonist; different than TPA-023; structure in first source

CAS Number	425377-76-0
PubChem CID	9865233
IUPAC Name	3-fluoro-2-[2-fluoro-5-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl]benzonitrile
Molecular Formula	C21H15F2N5O
Molecular Weight	391.4
XLogP	2.6
Topological Polar Surface Area	87.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	29
Formal Charge	0
Complexity	640

SMILES

CC(C)(C1=NC2=NC=C(N2N=C1)C3=CC(=C(C=C3)F)C4=C(C=CC=C4F)C#N)O

InChI

InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3

InChIKey

PCZLQMGFNUNVOM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 425377-76-0

CID: 9865233

Formula: C21H15F2N5O

MW: 391.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	391.4
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	391.12446644
Monoisotopic Mass	391.12446644
Topological Polar Surface Area	87.1 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	640
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes