CAS RN: 18542-98-8
(4-Fluoro-3-nitro-phenyl)-dimethyl-amine
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260409 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS18542-98-8
- Purity/Analytical Methods: >99.0%
18542-98-8 / 4-fluoro-N,N-dimethyl-3-nitroaniline
Basic Information
CAS
18542-98-8
Multi CAS
No
Molecular Formula
C8H9FN2O2
Molecular Weight
184.170000
Exact Mass
184.064806
SMILES
CN(C)C1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C8H9FN2O2/c1-10(2)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3
InChIKey
OMHCRMSZWANSHP-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
47.38
TPSA
46.38
LogP / Solubility
WLOGP
1.8
MLOGP
1.58
XLogP3
2
Consensus LogP
1.79
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.57
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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