CAS RN: 1416367-18-4
3-(1,1-Dioxido-2-isothiazolidinyl)phenylboronic acid pinacol ester
- Product code: SSC-052066
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1416367-18-4 / 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazolidine 1,1-dioxide
Basic Information
CAS
1416367-18-4
Multi CAS
No
Molecular Formula
C15H22BNO4S
Molecular Weight
323.200000
Exact Mass
323.136260
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N3CCCS3(=O)=O
InChI
InChI=1S/C15H22BNO4S/c1-14(2)15(3,4)21-16(20-14)12-7-5-8-13(11-12)17-9-6-10-22(17,18)19/h5,7-8,11H,6,9-10H2,1-4H3
InChIKey
JZCJAHUPVJCLCO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
87.91
TPSA
55.84
LogP / Solubility
WLOGP
1.53
MLOGP
1.36
XLogP3
1.53
Consensus LogP
1.47
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-3.61
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
2.5
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