CAS RN: 212127-71-4
3-(Allyloxy)prop-1-en-2-ylboronic acid pinacol ester
- Product code: SSC-101315
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 | Beijing | Inquiry |
212127-71-4 / 4,4,5,5-tetramethyl-2-(3-prop-2-enoxyprop-1-en-2-yl)-1,3,2-dioxaborolane
Basic Information
CAS
212127-71-4
Multi CAS
No
Molecular Formula
C12H21BO3
Molecular Weight
224.110000
Exact Mass
224.158375
SMILES
B1(OC(C(O1)(C)C)(C)C)C(=C)COCC=C
InChI
InChI=1S/C12H21BO3/c1-7-8-14-9-10(2)13-15-11(3,4)12(5,6)16-13/h7H,1-2,8-9H2,3-6H3
InChIKey
QNASSOWKHMKZMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
66.24
TPSA
27.69
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
2.38
Consensus LogP
2.28
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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