CAS RN: 13438-30-7
5-nitroisophthaloyl chloride
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.20260326 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13438-30-7
- Purity/Analytical Methods: >99.0%
13438-30-7 / 5-nitrobenzene-1,3-dicarbonyl chloride
Basic Information
CAS
13438-30-7
Multi CAS
No
Molecular Formula
C8H3Cl2NO4
Molecular Weight
248.020000
Exact Mass
246.943913
SMILES
C1=C(C=C(C=C1C(=O)Cl)[N+](=O)[O-])C(=O)Cl
InChI
InChI=1S/C8H3Cl2NO4/c9-7(12)4-1-5(8(10)13)3-6(2-4)11(14)15/h1-3H
InChIKey
OHIVUAREQFICPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.46
TPSA
77.28
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2.8
Consensus LogP
2.41
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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