CAS RN: 581802-25-7
3-nitro-trans-beta-styrylboronic acid pinacol ester
- Product code: SSC-166417
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 |
581802-25-7 / 4,4,5,5-tetramethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
Basic Information
CAS
581802-25-7
Multi CAS
Yes
Molecular Formula
BC14H18NO4
Molecular Weight
275.110000
Exact Mass
275.132888
InChI
InChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-8-11-6-5-7-12(10-11)16(17)18/h5-10H,1-4H3/b9-8+
InChIKey
JVIRYYKYGQOSPF-CMDGGOBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
78.21
TPSA
61.6
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
3.24
Consensus LogP
3.11
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly 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)
-2.1
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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