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CAS 877149-81-0 3-HYDROXYMETHYL-PYRIDYL-5-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 877149-81-0

3-HYDROXYMETHYL-PYRIDYL-5-BORONIC ACID PINACOL ESTER

  • Product code: SSC-197952
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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 877149-81-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

877149-81-0 / [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanol

Standard CAS: 877149-81-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
877149-81-0
Multi CAS
Yes
Molecular Formula
BC12H18NO3
Molecular Weight
235.090000
Exact Mass
235.137974
InChI
InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)10-5-9(8-15)6-14-7-10/h5-7,15H,8H2,1-4H3
InChIKey
MMZYOXJIDQOQJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.88
TPSA
51.58

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.87
Consensus LogP
0.84
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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