CAS RN: 68572-88-3
4,4,5,5-tetraMethyl-2-(phenanthren-9-yl)-1,3,2-dioxaborolane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250608 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS68572-88-3
- Purity/Analytical Methods: >99.0%
68572-88-3 / 4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane
Basic Information
CAS
68572-88-3
Multi CAS
No
Molecular Formula
BC20H21O2
Molecular Weight
304.200000
Exact Mass
304.163460
InChI
InChI=1S/C20H21BO2/c1-19(2)20(3,4)23-21(22-19)18-13-14-9-5-6-10-15(14)16-11-7-8-12-17(16)18/h5-13H,1-4H3
InChIKey
YREWNAIHDLIYMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
97.17
TPSA
18.46
LogP / Solubility
WLOGP
4.29
MLOGP
3.79
XLogP3
4.29
Consensus LogP
4.12
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
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
No
Log Kp (skin permeation)
-1.53
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
3
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