CAS RN: 205826-84-2
1-(2,5-DIMETHOXYPHENYL) 2-NITROETHANE
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.20260614 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS205826-84-2
- Purity/Analytical Methods: >99.0%
205826-84-2 / 1,4-dimethoxy-2-(2-nitroethyl)benzene
Basic Information
CAS
205826-84-2
Multi CAS
No
Molecular Formula
C10H13NO4
Molecular Weight
211.210000
Exact Mass
211.084458
SMILES
COC1=CC(=C(C=C1)OC)CC[N+](=O)[O-]
InChI
InChI=1S/C10H13NO4/c1-14-9-3-4-10(15-2)8(7-9)5-6-11(12)13/h3-4,7H,5-6H2,1-2H3
InChIKey
JRUZVPWCADDBBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
55.11
TPSA
61.6
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
2
Consensus LogP
1.62
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.93
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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