![CAS 454185-98-9 Methyl 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/m3236-jpgcontextbwfzdgvyfhjvb3r8mza4njf8aw1hz2uvanblz3xoywqvagjmlzg5mze2nty3mjg2mdyvttmymzyuanbnfdrmnmi2n2njm2vlmwvjmmezyjnhowfiztfiytbmymjmnji1y2ixyta4yjnjownkm2eyogvmownkodc3zjixodm.jpeg)
CAS RN: 454185-98-9
Methyl 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
- Product code: SSC-153155
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 1 In Stock | Beijing | Inquiry |
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
454185-98-9 / methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
Basic Information
CAS
454185-98-9
Multi CAS
Yes
Molecular Formula
BC15H21O4
Molecular Weight
276.140000
Exact Mass
276.153289
InChI
InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)12-8-6-11(7-9-12)10-13(17)18-5/h6-9H,10H2,1-5H3
InChIKey
NBPODFADVLNXKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
77.88
TPSA
44.76
LogP / Solubility
WLOGP
1.7
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
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
1.5
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