CAS RN: 3674-33-7
2-NITRO-1,3-INDANDIONE
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.20251022 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS3674-33-7
- Purity/Analytical Methods: >99.0%
3674-33-7 / 2-nitroindene-1,3-dione
Basic Information
CAS
3674-33-7
Multi CAS
Yes
Molecular Formula
C9H5NO4
Molecular Weight
191.140000
Exact Mass
191.021858
InChI
InChI=1S/C9H5NO4/c11-8-5-3-1-2-4-6(5)9(12)7(8)10(13)14/h1-4,7H
InChIKey
CJGMVHVKJXBIDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
45.89
TPSA
77.28
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
1.3
Consensus LogP
0.88
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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