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CAS 1049730-42-8 4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole molecular structure lightbox
CAS RN: 1049730-42-8

4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole

  • Product code: SSC-006727
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g, 10g, 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1049730-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

1049730-42-8 / 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole

4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole | RefChem:516987 | 852-913-6

Standard CAS: 1049730-42-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1049730-42-8
Multi CAS
No
Molecular Formula
C11H16BF3N2O2
Molecular Weight
276.070000
Exact Mass
276.125692
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(F)(F)F
InChI
InChI=1S/C11H16BF3N2O2/c1-9(2)10(3,4)19-12(18-9)8-5-16-17(6-8)7-11(13,14)15/h5-6H,7H2,1-4H3
InChIKey
VWPXSWMYEMPJGB-UHFFFAOYSA-N
Synonyms
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole RefChem:516987 852-913-6 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole MFCD18383264

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
64
TPSA
36.28

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-3.17

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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