![CAS 1799644-51-1 Boronic acid, B-spiro[9H-fluorene-9,9′-[9H]xanthen]-2-yl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1799644-51-1.gif)
CAS RN: 1799644-51-1
Boronic acid, B-spiro[9H-fluorene-9,9′-[9H]xanthen]-2-yl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250318 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1799644-51-1
- Purity/Analytical Methods: >99.0%
1799644-51-1 / spiro[fluorene-9,9'-xanthene]-2-ylboronic acid
Basic Information
CAS
1799644-51-1
Multi CAS
No
Molecular Formula
C25H17BO3
Molecular Weight
376.200000
Exact Mass
376.127075
SMILES
B(C1=CC2=C(C=C1)C3=CC=CC=C3C24C5=CC=CC=C5OC6=CC=CC=C46)(O)O
InChI
InChI=1S/C25H17BO3/c27-26(28)16-13-14-18-17-7-1-2-8-19(17)25(22(18)15-16)20-9-3-5-11-23(20)29-24-12-6-4-10-21(24)25/h1-15,27-28H
InChIKey
BEKQGJVLQFBFJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
113.65
TPSA
49.69
LogP / Solubility
WLOGP
3.84
MLOGP
3.4
XLogP3
3.84
Consensus LogP
3.69
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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