CAS RN: 214360-60-8
4′-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide
- Product code: SSC-102777
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
214360-60-8 / N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
Basic Information
CAS
214360-60-8
Multi CAS
No
Molecular Formula
C14H20BNO3
Molecular Weight
261.130000
Exact Mass
261.153624
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)C
InChI
InChI=1S/C14H20BNO3/c1-10(17)16-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H,16,17)
InChIKey
ANGKVUVZQVUVJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.46
TPSA
47.56
LogP / Solubility
WLOGP
1.94
MLOGP
1.72
XLogP3
1.94
Consensus LogP
1.87
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-2.93
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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![CAS 1533406-38-0 9-([1,1′-Biphenyl]-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5054-jpgcontextbwfzdgvyfhjvb3r8nda0odr8aw1hz2uvanblz3xom2evagy4lzg5mjkxntazmdqyodyvqjuwntquanbnfgrmmdiznzczywrkyjqwzmmzmzrizwm0ntzhmja5mdfmzgjjzdzmzti3m2iwztrintrlnwe0yte3mtflntayn2i.jpeg)
