CAS RN: 7659-29-2
3,5-DINITROCATECHOL
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.20250812 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS7659-29-2
- Purity/Analytical Methods: >99.0%
7659-29-2 / 3,5-dinitrobenzene-1,2-diol
Basic Information
CAS
7659-29-2
Multi CAS
Yes
Molecular Formula
C6H4N2O6
Molecular Weight
200.110000
Exact Mass
200.006936
InChI
InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
InChIKey
VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
43.08
TPSA
126.74
LogP / Solubility
WLOGP
0.91
MLOGP
0.8
XLogP3
0.7
Consensus LogP
0.8
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
