CAS RN: 117333-12-7
5-Methoxy-3,6-dibenzylpyrazin-2(1H)-one 4-oxide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250516 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS117333-12-7
- Purity/Analytical Methods: >99.0%
117333-12-7 / 3,6-dibenzyl-5-methoxy-4-oxido-1H-pyrazin-4-ium-2-one
Emeheterone | 3,6-dibenzyl-5-methoxy-4-oxido-1H-pyrazin-4-ium-2-one | orb1984201
Basic Information
CAS
117333-12-7
Multi CAS
Yes
Molecular Formula
C19H18N2O3
Molecular Weight
322.400000
Exact Mass
322.131742
SMILES
COC1=C(NC(=O)C(=[N+]1[O-])CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)
InChIKey
JXYUVGGSKHTJHO-UHFFFAOYSA-N
Synonyms
Emeheterone
3,6-dibenzyl-5-methoxy-4-oxido-1H-pyrazin-4-ium-2-one
orb1984201
SCHEMBL29546665
FS-8840
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.07
TPSA
69.03
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
1.8
Consensus LogP
1.98
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
-
-
-
1H-Pyrrolizine-7a(5H)-carboxylicacid,tetrahydro-,methylester(9CI)
- CAS RN: 117375-15-2
- Product Code: SSC-017212
