CAS RN: 564467-91-0
2-Methyl-6-nitro-2,3-dihydro-isoindol-1-one
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.20260112 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS564467-91-0
- Purity/Analytical Methods: >99.0%
564467-91-0 / 2-methyl-6-nitro-3H-isoindol-1-one
Basic Information
CAS
564467-91-0
Multi CAS
No
Molecular Formula
C9H8N2O3
Molecular Weight
192.170000
Exact Mass
192.053492
InChI
InChI=1S/C9H8N2O3/c1-10-5-6-2-3-7(11(13)14)4-8(6)9(10)12/h2-4H,5H2,1H3
InChIKey
ZAEFFIFTXQYMPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.89
TPSA
63.45
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
0.8
Consensus LogP
1.01
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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