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CAS 1072946-58-7 2-ETHOXY-4-PYRIDINYLBORONIC ACID molecular structure lightbox
CAS RN: 1072946-58-7

2-ETHOXY-4-PYRIDINYLBORONIC ACID

  • Product code: SSC-008796
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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 1072946-58-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1072946-58-7 / (2-ethoxy-4-pyridinyl)boronic acid

2-Ethoxypyridine-4-boronic acid | (2-Ethoxypyridin-4-yl)boronic acid | 2-Ethoxypyridin-4-ylboronic acid

Standard CAS: 1072946-58-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1072946-58-7
Multi CAS
Yes
Molecular Formula
C7H10BNO3
Molecular Weight
166.970000
Exact Mass
167.075373
SMILES
B(C1=CC(=NC=C1)OCC)(O)O
InChI
InChI=1S/C7H10BNO3/c1-2-12-7-5-6(8(10)11)3-4-9-7/h3-5,10-11H,2H2,1H3
InChIKey
ZQABQGHEJQIWFW-UHFFFAOYSA-N
Synonyms
2-Ethoxypyridine-4-boronic acid (2-Ethoxypyridin-4-yl)boronic acid 2-Ethoxypyridin-4-ylboronic acid MFCD07374989 2-Ethoxypyridine-4-boronicacid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
45.23
TPSA
62.58

LogP / Solubility

WLOGP
-0.84
MLOGP
-0.74
XLogP3
-0.84
Consensus LogP
-0.81
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.33

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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