CAS RN: 143689-93-4
1,2-Benzenediol, 3-methyl-6-nitro-
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.20251215 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS143689-93-4
- Purity/Analytical Methods: >99.0%
143689-93-4 / 3-methyl-6-nitrobenzene-1,2-diol
Basic Information
CAS
143689-93-4
Multi CAS
No
Molecular Formula
C7H7NO4
Molecular Weight
169.130000
Exact Mass
169.037508
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])O)O
InChI
InChI=1S/C7H7NO4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,9-10H,1H3
InChIKey
DPKDSDOOIONLAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.16
TPSA
83.6
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
2
Consensus LogP
1.49
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-2.82
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
