CAS RN: 126476-48-0
Benzenamine, 2-fluoro-6-(1-methylethyl)- (9CI)
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.20251014 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS126476-48-0
- Purity/Analytical Methods: >99.0%
126476-48-0 / 2-fluoro-6-propan-2-ylaniline
Basic Information
CAS
126476-48-0
Multi CAS
No
Molecular Formula
C9H12FN
Molecular Weight
153.200000
Exact Mass
153.095378
SMILES
CC(C)C1=C(C(=CC=C1)F)N
InChI
InChI=1S/C9H12FN/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6H,11H2,1-2H3
InChIKey
VZWWFQXGHKEDAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.9
TPSA
26.02
LogP / Solubility
WLOGP
2.53
MLOGP
2.22
XLogP3
2.5
Consensus LogP
2.42
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-1.86
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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