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CAS 1605292-76-9 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-1-Propanone molecular structure lightbox
CAS RN: 1605292-76-9

2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-1-Propanone

  • Product code: SSC-068444
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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, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • 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 1605292-76-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 1 In Stock Hong Kong Inquiry
0.25g ≥97% 1 In Stock Hong Kong Inquiry
1g ≥97% 1 In Stock Beijing Inquiry
5g ≥97% 1 In Stock Shanghai Inquiry

1605292-76-9 / 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one

Standard CAS: 1605292-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1605292-76-9
Multi CAS
No
Molecular Formula
C13H21BN2O3
Molecular Weight
264.130000
Exact Mass
264.164523
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(=O)C(C)C
InChI
InChI=1S/C13H21BN2O3/c1-9(2)11(17)16-8-10(7-15-16)14-18-12(3,4)13(5,6)19-14/h7-9H,1-6H3
InChIKey
OJVKQPZSJQAWAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
73.41
TPSA
53.35

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.48
Consensus LogP
1.42
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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