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CAS 1046832-21-6 1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole molecular structure lightbox
CAS RN: 1046832-21-6

1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

  • Product code: SSC-006448
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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: 0.25g, 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 2
  • 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 1046832-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥98% 5 In Stock Hong Kong Inquiry
1g ≥98% 2 In Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry
10g ≥98% 0 Out of Stock Beijing Inquiry
25g ≥98% 0 Out of Stock Beijing Inquiry
100g ≥98% 0 Out of Stock Hong Kong Inquiry

1046832-21-6 / 1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | DTXSID10655323 | RefChem:1052873

Standard CAS: 1046832-21-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1046832-21-6
Multi CAS
Yes
Molecular Formula
C11H19BN2O2
Molecular Weight
222.090000
Exact Mass
222.153958
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C)C
InChI
InChI=1S/C11H19BN2O2/c1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
InChIKey
FBNAMBTYMSWTIB-UHFFFAOYSA-N
Synonyms
1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole DTXSID10655323 RefChem:1052873 DTXCID70606073 1,3-DIMETHYL-1H-PYRAZOLE-4-BORONIC ACID,PINACOL ESTER

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
63.66
TPSA
36.28

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
1.03
Consensus LogP
0.99
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
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)
-3.35

Drug-likeness / Medicinal Chemistry

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

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