CAS RN: 893566-72-8
TERT-BUTYL 6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE
- Product code: SSC-201256
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, 5g, 10g, 25g
- Available purity: >95%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 0.1g | >95% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 2 In Stock | Shanghai | Inquiry |
| 5g | >95% | 1 In Stock | Shanghai | Inquiry |
| 10g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 25g | >95% | 0 Out of Stock | Beijing | Inquiry |
893566-72-8 / tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
Basic Information
CAS
893566-72-8
Multi CAS
No
Molecular Formula
BC20H30NO4
Molecular Weight
359.300000
Exact Mass
359.226789
InChI
InChI=1S/C20H30BNO4/c1-18(2,3)24-17(23)22-11-10-14-12-16(9-8-15(14)13-22)21-25-19(4,5)20(6,7)26-21/h8-9,12H,10-11,13H2,1-7H3
InChIKey
LPCZUBQFSBAHID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
102.51
TPSA
48
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
3.28
Consensus LogP
3.15
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58
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
2.5
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