CAS RN: 876922-75-7
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
- Product code: SSC-197897
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: 1g, 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
876922-75-7 / 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
Basic Information
CAS
876922-75-7
Multi CAS
Yes
Molecular Formula
BC16H20NO2
Molecular Weight
269.100000
Exact Mass
269.158709
InChI
InChI=1S/C16H20BNO2/c1-11-9-10-12-13(7-6-8-14(12)18-11)17-19-15(2,3)16(4,5)20-17/h6-10H,1-5H3
InChIKey
VYJMNRHPDWSKAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
82.2
TPSA
31.35
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
2.84
Consensus LogP
2.73
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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