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Seltorexant

CAT: 0013-GTR19175810-07Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19175810-07Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Seltorexant
CAS Number
1293281-49-8
Product Name Alternative
Sleep, somnolence, rat OX2R, rapid, Seltorexant, selective, blood-brain, barrier, inhibit, JNJ42847922, JNJ-42847922, JNJ 42847922, Orexin Receptor (OX Receptor), OX Receptor, OX2, OXReceptor, movement, Inhibitor, insomnia, HCRT Receptor, human OX2R, Hypocretin Receptor, eye
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Purity
99.79% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:5 mg/mL (12.27 mM) ; DMSO:250 mg/mL (613.59 mM)
Smiles
Cc1cc (C) nc (n1) N1CC2CN (CC2C1) C (=O) c1c (F) cccc1-n1nccn1
Molecular Formula
C21H22FN7O
Molecular Weight
407.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Min-202

See also: Seltorexant (annotation moved to).

CAS Number1293281-49-8
PubChem CID67116280
IUPAC Name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
Molecular FormulaC21H22FN7O
Molecular Weight407.4
XLogP2.8
Topological Polar Surface Area80
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity608
SMILES
CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C
InChI
InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
InChIKey
SQOCEMCKYDVLMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Min-202
CAS: 1293281-49-8
CID: 67116280
Formula: C21H22FN7O
MW: 407.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.4
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass407.18698651
Monoisotopic Mass407.18698651
Topological Polar Surface Area80 Ų
Heavy Atom Count30
Formal Charge0
Complexity608
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BA5662-100Seltorexant
A19422-50Seltorexant 50mg
A19422-5Seltorexant 5mg
A19422-2Seltorexant 2mg
T12877-01Seltorexant hydrochloride
A19422-500Seltorexant 500mg

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