CAS RN: 36308-36-8
5-NITROISOPHTHALALDEHYDE
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.20250123 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS36308-36-8
- Purity/Analytical Methods: >99.0%
36308-36-8 / 5-nitrobenzene-1,3-dicarbaldehyde
Basic Information
CAS
36308-36-8
Multi CAS
No
Molecular Formula
C8H5NO4
Molecular Weight
179.130000
Exact Mass
179.021858
InChI
InChI=1S/C8H5NO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-5H
InChIKey
RXACCCLYSOFTFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
43.87
TPSA
77.28
LogP / Solubility
WLOGP
1.22
MLOGP
1.07
XLogP3
0.8
Consensus LogP
1.03
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
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)
-2.95
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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