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CAS 1141878-45-6 1-(Tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-ylboronic acid molecular structure lightbox
CAS RN: 1141878-45-6

1-(Tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-ylboronic acid

  • Product code: SSC-014052
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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
  • 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 1141878-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1141878-45-6 / [1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]boronic acid

(1-(Tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid | 1-(Tetrahydropyran-2-yl)-3-(trifluoromethyl)pyrazole-5-boronic acid | MFCD17214248

Standard CAS: 1141878-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1141878-45-6
Multi CAS
No
Molecular Formula
C9H12BF3N2O3
Molecular Weight
264.010000
Exact Mass
264.089307
SMILES
B(C1=CC(=NN1C2CCCCO2)C(F)(F)F)(O)O
InChI
InChI=1S/C9H12BF3N2O3/c11-9(12,13)6-5-7(10(16)17)15(14-6)8-3-1-2-4-18-8/h5,8,16-17H,1-4H2
InChIKey
IIRVABFYRULQMI-UHFFFAOYSA-N
Synonyms
(1-(Tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid 1-(Tetrahydropyran-2-yl)-3-(trifluoromethyl)pyrazole-5-boronic acid MFCD17214248 [2-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]boronic acid C9H12BF3N2O3

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
55.89
TPSA
67.51

LogP / Solubility

WLOGP
0.28
MLOGP
0.25
XLogP3
0.28
Consensus LogP
0.27
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
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)
-4.13

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

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