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CAS 1046831-98-4 4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoroMethyl)-1H-pyrazole molecular structure lightbox
CAS RN: 1046831-98-4

4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoroMethyl)-1H-pyrazole

  • Product code: SSC-006446
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • 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 1046831-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1046831-98-4 / 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole | DTXSID00721167 | RefChem:97180

Standard CAS: 1046831-98-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1046831-98-4
Multi CAS
No
Molecular Formula
C10H14BF3N2O2
Molecular Weight
262.040000
Exact Mass
262.110042
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(F)(F)F
InChI
InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-5-15-16(6-7)10(12,13)14/h5-6H,1-4H3
InChIKey
XSEKRLJMLMNHNU-UHFFFAOYSA-N
Synonyms
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole DTXSID00721167 RefChem:97180 DTXCID60671912 819-017-7

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
59.24
TPSA
36.28

LogP / Solubility

WLOGP
1.66
MLOGP
1.47
XLogP3
1.66
Consensus LogP
1.6
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-3.14

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 (66.7%): 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 (66.7%): 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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