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CAS 794461-69-1 [2-(ETHOXYCARBONYL)PYRIDIN-4-YL]BORONIC ACID molecular structure lightbox
CAS RN: 794461-69-1

[2-(ETHOXYCARBONYL)PYRIDIN-4-YL]BORONIC ACID

  • Product code: SSC-188604
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 794461-69-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 5 In Stock Shenzhen Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry

794461-69-1 / (2-ethoxycarbonyl-4-pyridinyl)boronic acid

Standard CAS: 794461-69-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
794461-69-1
Multi CAS
No
Molecular Formula
BC8H10NO4
Molecular Weight
194.980000
Exact Mass
195.070288
InChI
InChI=1S/C8H10BNO4/c1-2-14-8(11)7-5-6(9(12)13)3-4-10-7/h3-5,12-13H,2H2,1H3
InChIKey
RUURJSHMPFVDQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
50.02
TPSA
79.65

LogP / Solubility

WLOGP
-1.06
MLOGP
-0.94
XLogP3
-1.06
Consensus LogP
-1.02
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.39
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
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)
-4.66

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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