CAS RN: 59194-25-1
Methyl 3-nitro-4-(1h-pyrrol-1-yl)phenyl ether
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.20250620 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: LINM929992
59194-25-1 / 1-(4-methoxy-2-nitrophenyl)pyrrole
Basic Information
CAS
59194-25-1
Multi CAS
No
Molecular Formula
C11H10N2O3
Molecular Weight
218.210000
Exact Mass
218.069142
InChI
InChI=1S/C11H10N2O3/c1-16-9-4-5-10(11(8-9)13(14)15)12-6-2-3-7-12/h2-8H,1H3
InChIKey
KMZGPJSPPSTZKT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
58.98
TPSA
57.3
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.1
Consensus LogP
2.2
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
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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