CAS RN: 1631962-79-2
1-Fluoro-3-Methoxy-5-Methyl-2-nitrobenzene
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.20251106 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1631962-79-2
- Purity/Analytical Methods: >99.0%
1631962-79-2 / 1-fluoro-3-methoxy-5-methyl-2-nitrobenzene
Basic Information
CAS
1631962-79-2
Multi CAS
No
Molecular Formula
C8H8FNO3
Molecular Weight
185.150000
Exact Mass
185.048821
SMILES
CC1=CC(=C(C(=C1)F)[N+](=O)[O-])OC
InChI
InChI=1S/C8H8FNO3/c1-5-3-6(9)8(10(11)12)7(4-5)13-2/h3-4H,1-2H3
InChIKey
RGUGJMKMSOSKSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.34
TPSA
52.37
LogP / Solubility
WLOGP
2.05
MLOGP
1.8
XLogP3
2.2
Consensus LogP
2.02
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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