CAS RN: 887234-98-2
methyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- Product code: SSC-200206
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 | Hong Kong | Inquiry |
887234-98-2 / methyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Basic Information
CAS
887234-98-2
Multi CAS
No
Molecular Formula
BC15H21O4
Molecular Weight
276.140000
Exact Mass
276.153289
InChI
InChI=1S/C15H21BO4/c1-10-8-7-9-11(13(17)18-6)12(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
InChIKey
ZXMYLQQEDRRWOU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
78.23
TPSA
44.76
LogP / Solubility
WLOGP
2.08
MLOGP
1.84
XLogP3
2.08
Consensus LogP
2
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.93
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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![CAS 887254-69-5 CARBAMIC ACID, [1-METHYL-1-[3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]ETHYL]-, 1,1-DIMETHYLETHYL ESTER (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/887254-69-5.gif)
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