CAS RN: 853377-11-4
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrene
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
- Product code: SSC-193697
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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853377-11-4 / 4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
Basic Information
CAS
853377-11-4
Multi CAS
No
Molecular Formula
BC22H21O2
Molecular Weight
328.200000
Exact Mass
328.163460
InChI
InChI=1S/C22H21BO2/c1-21(2)22(3,4)25-23(24-21)18-12-16-10-8-14-6-5-7-15-9-11-17(13-18)20(16)19(14)15/h5-13H,1-4H3
InChIKey
PORWCBOPAQPLHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
105.86
TPSA
18.46
LogP / Solubility
WLOGP
4.88
MLOGP
4.31
XLogP3
4.88
Consensus LogP
4.69
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
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)
-1.26
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
3.5
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