CAS RN: 1839665-96-1
Tavaborole Impurity 16
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.20260318 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1839665-96-1
- Purity/Analytical Methods: >99.0%
1839665-96-1 / (2-bromo-5-fluorophenyl)methyl acetate
Basic Information
CAS
1839665-96-1
Multi CAS
No
Molecular Formula
C9H8BrFO2
Molecular Weight
247.060000
Exact Mass
245.969170
SMILES
CC(=O)OCC1=C(C=CC(=C1)F)Br
InChI
InChI=1S/C9H8BrFO2/c1-6(12)13-5-7-4-8(11)2-3-9(7)10/h2-4H,5H2,1H3
InChIKey
AXHCVKANZXHHBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.57
TPSA
26.3
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.4
Consensus LogP
2.46
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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