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CAS 1451392-60-1 2-methyl-6-(methylthio)pyridin-3-ylboronic acid molecular structure lightbox
CAS RN: 1451392-60-1

2-methyl-6-(methylthio)pyridin-3-ylboronic acid

  • Product code: SSC-056542
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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 1451392-60-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1451392-60-1 / (2-methyl-6-methylsulfanyl-3-pyridinyl)boronic acid

Standard CAS: 1451392-60-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451392-60-1
Multi CAS
No
Molecular Formula
C7H10BNO2S
Molecular Weight
183.040000
Exact Mass
183.052530
SMILES
B(C1=C(N=C(C=C1)SC)C)(O)O
InChI
InChI=1S/C7H10BNO2S/c1-5-6(8(10)11)3-4-7(9-5)12-2/h3-4,10-11H,1-2H3
InChIKey
ILNCHYTZJHELPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.58
TPSA
53.35

LogP / Solubility

WLOGP
-0.21
MLOGP
-0.19
XLogP3
-0.21
Consensus LogP
-0.2
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very 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)
-3.98

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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