CAS RN: 2070921-92-3
2070921-92-3
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.20250121 | 1g / 5g / 50g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2070921-92-3
- Purity/Analytical Methods: >99.0%
2070921-92-3 / 2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborinane
Basic Information
CAS
2070921-92-3
Multi CAS
No
Molecular Formula
C10H10BF3O2
Molecular Weight
229.990000
Exact Mass
230.072594
SMILES
B1(OCCCO1)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C10H10BF3O2/c12-10(13,14)8-3-1-4-9(7-8)11-15-5-2-6-16-11/h1,3-4,7H,2,5-6H2
InChIKey
SGLLEQIKPTYENH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.35
TPSA
18.46
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.84
Consensus LogP
1.77
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.82
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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