CAS RN: 3807-81-6
5-Nitro-1,2,3-benzenetricarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250320 | 1g | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS3807-81-6
- Purity/Analytical Methods: >99.0%
3807-81-6 / 5-nitrobenzene-1,2,3-tricarboxylic acid
Basic Information
CAS
3807-81-6
Multi CAS
No
Molecular Formula
C9H5NO8
Molecular Weight
255.140000
Exact Mass
255.001516
InChI
InChI=1S/C9H5NO8/c11-7(12)4-1-3(10(17)18)2-5(8(13)14)6(4)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChIKey
KIRNHRJGEAFKPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
53.97
TPSA
155.04
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
0.3
Consensus LogP
0.53
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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