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CAS 1778667-08-5 1-(2-Cyanoethyl)-1H-pyrazole-4-boronic Acid molecular structure lightbox
CAS RN: 1778667-08-5

1-(2-Cyanoethyl)-1H-pyrazole-4-boronic Acid

  • Product code: SSC-077747
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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: 1g, 0.1g, 0.25g
  • Available purity: ≥98%
  • 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 1778667-08-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 2 In Stock Hong Kong Inquiry
0.1g ≥98% 1 In Stock Shanghai Inquiry
0.25g ≥98% 1 In Stock Hong Kong Inquiry

1778667-08-5 / [1-(2-cyanoethyl)pyrazol-4-yl]boronic acid

Standard CAS: 1778667-08-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1778667-08-5
Multi CAS
No
Molecular Formula
C6H8BN3O2
Molecular Weight
164.960000
Exact Mass
165.070957
SMILES
B(C1=CN(N=C1)CCC#N)(O)O
InChI
InChI=1S/C6H8BN3O2/c8-2-1-3-10-5-6(4-9-10)7(11)12/h4-5,11-12H,1,3H2
InChIKey
HRXKAVAKMCIQFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
42.28
TPSA
82.07

LogP / Solubility

WLOGP
-1.52
MLOGP
-1.34
XLogP3
-1.52
Consensus LogP
-1.46
Log S (ESOL)
-0.01
Class (ESOL)
Very soluble
Log S (Ali)
0.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.17
Class (SILICOS-IT)
Highly 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)
-4.81

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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