CAS RN: 942921-84-8
1,2,3,4-TETRAHYDRO-2-METHYL-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-ISOQUINOLINE
- Product code: SSC-208958
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
942921-84-8 / 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
Basic Information
CAS
942921-84-8
Multi CAS
No
Molecular Formula
BC16H24NO2
Molecular Weight
273.200000
Exact Mass
273.190009
InChI
InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-7-6-12-8-9-18(5)11-13(12)10-14/h6-7,10H,8-9,11H2,1-5H3
InChIKey
BMMOBACHKWUQPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
82.2
TPSA
21.7
LogP / Solubility
WLOGP
1.97
MLOGP
1.75
XLogP3
1.97
Consensus LogP
1.9
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
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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