CAS RN: 1218790-32-9
Benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-ylcarbamate
- Product code: SSC-024655
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 | Beijing | Inquiry |
1218790-32-9 / benzyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
Basic Information
CAS
1218790-32-9
Multi CAS
No
Molecular Formula
C19H23BN2O4
Molecular Weight
354.200000
Exact Mass
354.175087
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H23BN2O4/c1-18(2)19(3,4)26-20(25-18)15-10-11-16(21-12-15)22-17(23)24-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,21,22,23)
InChIKey
ZNTOHEZTSVNZCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
100.2
TPSA
69.68
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
3.13
Consensus LogP
3.01
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66
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
2.5
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![CAS 1218790-52-3 4,4,5,5-Tetramethyl-2-[2-[(trimethylsilyl)ethynyl]phenyl]-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1218790-52-3.gif)
