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CAS 1251731-71-1 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethyl acetate molecular structure lightbox
CAS RN: 1251731-71-1

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethyl acetate

  • Product code: SSC-029874
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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: 6
  • 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 1251731-71-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 2 In Stock Shenzhen Inquiry
0.1g ≥95% 2 In Stock Shenzhen Inquiry
0.25g -- 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
1g -- 2 In Stock Beijing Inquiry
1g ≥95% 2 In Stock Hong Kong Inquiry

1251731-71-1 / 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl acetate

Standard CAS: 1251731-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251731-71-1
Multi CAS
No
Molecular Formula
C13H21BN2O4
Molecular Weight
280.130000
Exact Mass
280.159437
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCOC(=O)C
InChI
InChI=1S/C13H21BN2O4/c1-10(17)18-7-6-16-9-11(8-15-16)14-19-12(2,3)13(4,5)20-14/h8-9H,6-7H2,1-5H3
InChIKey
CGAGMVSOBGQIPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
74.58
TPSA
62.58

LogP / Solubility

WLOGP
0.75
MLOGP
0.67
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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