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CAS 100124-07-0 PHENOXATHIIN-4-BORONIC ACID molecular structure lightbox
CAS RN: 100124-07-0

PHENOXATHIIN-4-BORONIC ACID

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250629 1g Out of stock 15 business days Inquiry
Batchno.20260508 250mg In stock Shanghai, Shandong Inquiry
  • Product code: SSC-000491
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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: 1g
  • Available purity: ≥95%
  • 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 100124-07-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

100124-07-0 / phenoxathiin-4-ylboronic acid

4-PHENOXATHIINYLBORONIC ACID | RefChem:526278 | 107-181-6

Standard CAS: 100124-07-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100124-07-0
Multi CAS
No
Molecular Formula
C12H9BO3S
Molecular Weight
244.080000
Exact Mass
244.036546
SMILES
B(C1=C2C(=CC=C1)SC3=CC=CC=C3O2)(O)O
InChI
InChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H
InChIKey
IIENVBUXFRSCLM-UHFFFAOYSA-N
Synonyms
4-PHENOXATHIINYLBORONIC ACID RefChem:526278 107-181-6 Phenoxathiin-4-boronic acid Phenoxathiin-4-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
66.91
TPSA
49.69

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-3.06

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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