CAS RN: 125418-72-6
Hydroxyethylanisol
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.20250903 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS125418-72-6
- Purity/Analytical Methods: >99.0%
125418-72-6 / 2-(4-methoxy-3-nitroanilino)ethanol
Basic Information
CAS
125418-72-6
Multi CAS
No
Molecular Formula
C9H12N2O4
Molecular Weight
212.200000
Exact Mass
212.079707
SMILES
COC1=C(C=C(C=C1)NCCO)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3
InChIKey
BGANLZMZHWJPFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
55.22
TPSA
84.63
LogP / Solubility
WLOGP
1.01
MLOGP
0.89
XLogP3
1
Consensus LogP
0.97
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-3.3
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
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