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CAS 647853-32-5 3-(2-Hydroxyethyl)benzeneboronic acid molecular structure lightbox
CAS RN: 647853-32-5

3-(2-Hydroxyethyl)benzeneboronic acid

  • Product code: SSC-174461
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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: ≥97%
  • 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 647853-32-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

647853-32-5 / [3-(2-hydroxyethyl)phenyl]boronic acid

Standard CAS: 647853-32-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
647853-32-5
Multi CAS
Yes
Molecular Formula
BC8H11O3
Molecular Weight
165.980000
Exact Mass
166.080124
InChI
InChI=1S/C8H11BO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10-12H,4-5H2
InChIKey
GCSYFWQBJAJDGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
47.06
TPSA
60.69

LogP / Solubility

WLOGP
-1.1
MLOGP
-0.97
XLogP3
-1.1
Consensus LogP
-1.06
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-0.13
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.19
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)
-4.51

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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