![CAS 113893-08-6 Benzo[b]thiophene-3-boronic Acid (contains varying amounts of Anhydride) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b4774-jpgcontextbwfzdgvyfhjvb3r8mzu0nzf8aw1hz2uvanblz3xomjivaguylzg5mjkxmzq3nziyntqvqjq3nzquanbnfgvhzjk1nda2zde2mzllnmfjzwrjyze4mjg2zdixyzcznzq0mjc0ywzkythmowzhzjfknzfhzmvlywu3ndbiyjc.jpeg)
CAS RN: 113893-08-6
Benzo[b]thiophene-3-boronic Acid (contains varying amounts of Anhydride)
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-013869
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
113893-08-6 / 1-benzothiophen-3-ylboronic acid
(1-benzothiophen-3-yl)boronic acid | RefChem:392028 | 808-005-7
Basic Information
CAS
113893-08-6
Multi CAS
No
Molecular Formula
C8H7BO2S
Molecular Weight
178.020000
Exact Mass
178.025981
SMILES
B(C1=CSC2=CC=CC=C12)(O)O
InChI
InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
InChIKey
QVANIYYVZZLQJP-UHFFFAOYSA-N
Synonyms
(1-benzothiophen-3-yl)boronic acid
RefChem:392028
808-005-7
Benzothiophene-3-boronic acid
benzo[b]thiophen-3-ylboronic acid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.65
TPSA
40.46
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
0.58
Consensus LogP
0.56
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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