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CAS RN: 1953127-57-5
2-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-5-YLBORONIC ACID
- Product code: SSC-092120
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
1953127-57-5 / [2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]boronic acid
Basic Information
CAS
1953127-57-5
Multi CAS
No
Molecular Formula
C14H20BNO4
Molecular Weight
277.130000
Exact Mass
277.148538
SMILES
B(C1=C2CCN(CC2=CC=C1)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C14H20BNO4/c1-14(2,3)20-13(17)16-8-7-11-10(9-16)5-4-6-12(11)15(18)19/h4-6,18-19H,7-9H2,1-3H3
InChIKey
RYEDQRIJUDZLTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.62
TPSA
70
LogP / Solubility
WLOGP
0.66
MLOGP
0.59
XLogP3
0.66
Consensus LogP
0.64
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94
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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