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CAS 1684433-60-0 1-Boc-3-trifluoromethylpyrazole-5-boronic acid molecular structure lightbox
CAS RN: 1684433-60-0

1-Boc-3-trifluoromethylpyrazole-5-boronic acid

  • Product code: SSC-073409
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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: 0.25g
  • 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 1684433-60-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry

1684433-60-0 / [1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

Standard CAS: 1684433-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1684433-60-0
Multi CAS
No
Molecular Formula
C9H12BF3N2O4
Molecular Weight
280.010000
Exact Mass
280.084222
SMILES
B(C1=CC(=NN1C(=O)OC(C)(C)C)C(F)(F)F)(O)O
InChI
InChI=1S/C9H12BF3N2O4/c1-8(2,3)19-7(16)15-6(10(17)18)4-5(14-15)9(11,12)13/h4,17-18H,1-3H3
InChIKey
BOZJABNIBRHQGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
58.69
TPSA
84.58

LogP / Solubility

WLOGP
0.36
MLOGP
0.33
XLogP3
0.36
Consensus LogP
0.35
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.17

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

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