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CAS 108847-76-3 1-Thianthrenylboronic Acid (contains varying amounts of Anhydride) molecular structure lightbox
CAS RN: 108847-76-3

1-Thianthrenylboronic Acid (contains varying amounts of Anhydride)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250409 200mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-010072
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 108847-76-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

108847-76-3 / thianthren-1-ylboronic acid

1-Thianthrenylboronic Acid (contains varying amounts of Anhydride) | RefChem:436838 | 681-311-4

Standard CAS: 108847-76-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108847-76-3
Multi CAS
Yes
Molecular Formula
C12H9BO2S2
Molecular Weight
260.100000
Exact Mass
260.013702
SMILES
B(C1=C2C(=CC=C1)SC3=CC=CC=C3S2)(O)O
InChI
InChI=1S/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H
InChIKey
FZEWPLIHPXGNTB-UHFFFAOYSA-N
Synonyms
1-Thianthrenylboronic Acid (contains varying amounts of Anhydride) RefChem:436838 681-311-4 Thianthrene-1-boronic acid Thianthren-1-ylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.96
TPSA
40.46

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.98
Consensus LogP
1.9
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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