CAS RN: 2304631-54-5
tert-butyl (2R)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
- Product code: SSC-111897
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2304631-54-5 / tert-butyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
Basic Information
CAS
2304631-54-5
Multi CAS
No
Molecular Formula
C17H30BNO4
Molecular Weight
323.200000
Exact Mass
323.226789
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCC(N(C2)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C17H30BNO4/c1-12-9-10-13(11-19(12)14(20)21-15(2,3)4)18-22-16(5,6)17(7,8)23-18/h10,12H,9,11H2,1-8H3/t12-/m1/s1
InChIKey
MZSYKURYVHHEFH-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
91.18
TPSA
48
LogP / Solubility
WLOGP
3.57
MLOGP
3.16
XLogP3
3.57
Consensus LogP
3.43
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
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
No
Log Kp (skin permeation)
-2.15
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
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