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CAS 1217500-89-4 5-Chloro-6-isobutoxypyridin-3-ylboronic acid molecular structure lightbox
CAS RN: 1217500-89-4

5-Chloro-6-isobutoxypyridin-3-ylboronic acid

  • Product code: SSC-024417
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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 1217500-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1217500-89-4 / [5-chloro-6-(2-methylpropoxy)-3-pyridinyl]boronic acid

Standard CAS: 1217500-89-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217500-89-4
Multi CAS
No
Molecular Formula
C9H13BClNO3
Molecular Weight
229.470000
Exact Mass
229.067701
SMILES
B(C1=CC(=C(N=C1)OCC(C)C)Cl)(O)O
InChI
InChI=1S/C9H13BClNO3/c1-6(2)5-15-9-8(11)3-7(4-12-9)10(13)14/h3-4,6,13-14H,5H2,1-2H3
InChIKey
QWZDHUOBERCAFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.41
TPSA
62.58

LogP / Solubility

WLOGP
0.45
MLOGP
0.4
XLogP3
0.45
Consensus LogP
0.43
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-3.8

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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