![CAS 1447709-01-4 Benzo[b]naphtho[1,2-d]thien-5-ylboronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1447709-01-4.gif)
CAS RN: 1447709-01-4
Benzo[b]naphtho[1,2-d]thien-5-ylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250907 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1447709-01-4
- Purity/Analytical Methods: >99.0%
1447709-01-4 / naphtho[2,1-b][1]benzothiol-5-ylboronic acid
Basic Information
CAS
1447709-01-4
Multi CAS
No
Molecular Formula
C16H11BO2S
Molecular Weight
278.100000
Exact Mass
278.057281
SMILES
B(C1=CC2=C(C3=CC=CC=C13)C4=CC=CC=C4S2)(O)O
InChI
InChI=1S/C16H11BO2S/c18-17(19)13-9-15-16(11-6-2-1-5-10(11)13)12-7-3-4-8-14(12)20-15/h1-9,18-19H
InChIKey
GDSIVKCZCZDTPN-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
86.66
TPSA
40.46
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.89
Consensus LogP
2.78
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.37
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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