CAS RN: 2261008-21-1
INDEX NAME NOT YET ASSIGNED
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260312 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: SSC-110536
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 | Shanghai | Inquiry |
2261008-21-1 / naphtho[2,3-b][1]benzofuran-1-ylboronic acid
Basic Information
CAS
2261008-21-1
Multi CAS
No
Molecular Formula
C16H11BO3
Molecular Weight
262.100000
Exact Mass
262.080124
SMILES
B(C1=C2C(=CC=C1)OC3=CC4=CC=CC=C4C=C32)(O)O
InChI
InChI=1S/C16H11BO3/c18-17(19)13-6-3-7-14-16(13)12-8-10-4-1-2-5-11(10)9-15(12)20-14/h1-9,18-19H
InChIKey
GUPYETLVSSDKRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.05
TPSA
53.6
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.42
Consensus LogP
2.33
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
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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