CAS RN: 664991-83-7
4,4,5,5-TETRAMETHYL-2-(4-(OXIRAN-2-YLMETHOXY)PHENYL)-1,3,2-DIOXABOROLANE
- Product code: SSC-176191
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 | Shanghai | Inquiry |
664991-83-7 / 4,4,5,5-tetramethyl-2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,2-dioxaborolane
Basic Information
CAS
664991-83-7
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)11-5-7-12(8-6-11)17-9-13-10-18-13/h5-8,13H,9-10H2,1-4H3
InChIKey
SMSGMQUMNANAOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
77.39
TPSA
40.22
LogP / Solubility
WLOGP
1.76
MLOGP
1.56
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-3.15
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
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