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CAS 876189-20-7 5-(METHOXYCARBONYL)FURAN-2-BORONICACID molecular structure lightbox
CAS RN: 876189-20-7

5-(METHOXYCARBONYL)FURAN-2-BORONICACID

  • Product code: SSC-197779
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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 876189-20-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

876189-20-7 / (5-methoxycarbonylfuran-2-yl)boronic acid

Standard CAS: 876189-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
876189-20-7
Multi CAS
No
Molecular Formula
BC6H7O5
Molecular Weight
169.930000
Exact Mass
170.038654
InChI
InChI=1S/C6H7BO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3,9-10H,1H3
InChIKey
PGQQERRFTSQHHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
39.87
TPSA
79.9

LogP / Solubility

WLOGP
-1.25
MLOGP
-1.11
XLogP3
-1.25
Consensus LogP
-1.2
Log S (ESOL)
-0.28
Class (ESOL)
Very soluble
Log S (Ali)
-0.05
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.04
Class (SILICOS-IT)
Highly 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)
-4.65

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

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