CAS RN: 849543-98-2
1,3,2-Dioxaborolane, 2,2′-(2,6-naphthalenediyl)bis[4,4,5,5-tetramethyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251101 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS849543-98-2
- Purity/Analytical Methods: >99.0%
849543-98-2 / 4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
Basic Information
CAS
849543-98-2
Multi CAS
No
Molecular Formula
B2C22H30O4
Molecular Weight
380.100000
Exact Mass
380.233020
InChI
InChI=1S/C22H30B2O4/c1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24/h9-14H,1-8H3
InChIKey
QXKWROQJPYYOBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
115.38
TPSA
36.92
LogP / Solubility
WLOGP
3.44
MLOGP
3.05
XLogP3
3.44
Consensus LogP
3.31
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6
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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