CAS RN: 673456-16-1
2-Bromomethyl-4-fluorophenylboronic acid neopentyl glycol ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251007 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS673456-16-1
- Purity/Analytical Methods: >99.0%
673456-16-1 / 2-[2-(bromomethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane
Basic Information
CAS
673456-16-1
Multi CAS
Yes
Molecular Formula
B2C12H15O2Rf
Molecular Weight
300.960000
Exact Mass
300.033250
InChI
InChI=1S/C12H15BBrFO2/c1-12(2)7-16-13(17-8-12)11-4-3-10(15)5-9(11)6-14/h3-5H,6-8H2,1-2H3
InChIKey
DQRRGFNBYBOFHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.1
TPSA
18.46
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2.49
Consensus LogP
2.39
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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