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CAS 677746-32-6 (2-hydroxy-5-nitrophenyl)boronic acid molecular structure lightbox
CAS RN: 677746-32-6

(2-hydroxy-5-nitrophenyl)boronic acid

  • Product code: SSC-177533
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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 677746-32-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

677746-32-6 / (2-hydroxy-5-nitrophenyl)boronic acid

Standard CAS: 677746-32-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
677746-32-6
Multi CAS
No
Molecular Formula
BC6H6NO5
Molecular Weight
182.930000
Exact Mass
183.033903
InChI
InChI=1S/C6H6BNO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9-11H
InChIKey
BUXUQBAJSSIJRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
44.59
TPSA
103.83

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.9
XLogP3
-1.02
Consensus LogP
-0.98
Log S (ESOL)
-0.54
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.24
Class (SILICOS-IT)
Very 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)
-4.56

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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