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CAS 1029716-44-6 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 1029716-44-6

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

  • Product code: SSC-004334
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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, 5g, 10g, 25g, 100g, 500g, 1000g
  • Available purity: ≥97%
  • Inventory rows with stock: 5
  • 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 1029716-44-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Beijing Inquiry
5g ≥97% 2 In Stock Shanghai Inquiry
10g ≥97% 1 In Stock Shanghai Inquiry
25g ≥97% 1 In Stock Shanghai Inquiry
100g ≥97% 1 In Stock Shanghai Inquiry
500g ≥97% 0 Out of Stock Shenzhen Inquiry
1000g ≥97% 0 Out of Stock Shenzhen Inquiry

1029716-44-6 / 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | DTXSID30673882 | RefChem:222473

Standard CAS: 1029716-44-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1029716-44-6
Multi CAS
Yes
Molecular Formula
C13H23BN2O3
Molecular Weight
266.150000
Exact Mass
266.180173
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(C)OCC
InChI
InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3
InChIKey
IZKVGEWCELXYRI-UHFFFAOYSA-N
Synonyms
1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole DTXSID30673882 RefChem:222473 DTXCID70624631 1-(1-Ethoxyethyl)-1H-pyrazole-4-boronic acid pinacol ester

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.77
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
74.28
TPSA
45.51

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-3.11

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
2

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H228 (12.5%): Flammable solid [Danger Flammable solids] H252 (12.5%): Self-heating in large quantities; may catch fire [Warning Self-heating substances and mixtures] H302 (62.5%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (37.5%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P235, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P407, P410, P413, P420, and P501

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