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CAS 916177-00-9 5-(Methoxycarbonyl)-1-tosyl-1H-pyrrol-3-yl-3-boronic acid molecular structure lightbox
CAS RN: 916177-00-9

5-(Methoxycarbonyl)-1-tosyl-1H-pyrrol-3-yl-3-boronic acid

  • Product code: SSC-204923
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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 916177-00-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

916177-00-9 / [5-methoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrol-3-yl]boronic acid

Standard CAS: 916177-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
916177-00-9
Multi CAS
No
Molecular Formula
BC13H14NO6S
Molecular Weight
323.100000
Exact Mass
323.063489
InChI
InChI=1S/C13H14BNO6S/c1-9-3-5-11(6-4-9)22(19,20)15-8-10(14(17)18)7-12(15)13(16)21-2/h3-8,17-18H,1-2H3
InChIKey
RCUJDNBFRQOHOY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
79.36
TPSA
105.83

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.43
XLogP3
-0.5
Consensus LogP
-0.48
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-5.05

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
2.5

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