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CAS 608528-48-9 (4,4′-(cyclopent-1-ene-1,2-diyl)bis(5-methylthiophene-4,2-diyl))diboronic acid molecular structure lightbox
CAS RN: 608528-48-9

(4,4′-(cyclopent-1-ene-1,2-diyl)bis(5-methylthiophene-4,2-diyl))diboronic acid

  • Product code: SSC-169530
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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: 0.25g
  • 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 608528-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

608528-48-9 / [4-[2-(5-borono-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]boronic acid

Standard CAS: 608528-48-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
608528-48-9
Multi CAS
Yes
Molecular Formula
B2C15H18O4S2
Molecular Weight
348.100000
Exact Mass
348.083262
InChI
InChI=1S/C15H18B2O4S2/c1-8-12(6-14(22-8)16(18)19)10-4-3-5-11(10)13-7-15(17(20)21)23-9(13)2/h6-7,18-21H,3-5H2,1-2H3
InChIKey
KPIARZCIDLACFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
98.43
TPSA
80.92

LogP / Solubility

WLOGP
0.88
MLOGP
0.79
XLogP3
0.88
Consensus LogP
0.85
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22

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
2.5

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