![CAS 433969-29-0 (3-([(TERT-BUTOXYCARBONYL)AMINO]METHYL)PYRIDIN-4-YL)BORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/433969-29-0.gif)
CAS RN: 433969-29-0
(3-([(TERT-BUTOXYCARBONYL)AMINO]METHYL)PYRIDIN-4-YL)BORONIC ACID
- Product code: SSC-151644
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 |
433969-29-0 / [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]boronic acid
Basic Information
CAS
433969-29-0
Multi CAS
Yes
Molecular Formula
BC11H17N2O4
Molecular Weight
252.080000
Exact Mass
252.128137
InChI
InChI=1S/C11H17BN2O4/c1-11(2,3)18-10(15)14-7-8-6-13-5-4-9(8)12(16)17/h4-6,16-17H,7H2,1-3H3,(H,14,15)
InChIKey
HKBZYJMXFLKZIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
67.14
TPSA
91.68
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.18
XLogP3
-0.21
Consensus LogP
-0.2
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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