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CAS 1218790-73-8 1-(Methoxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-ylboronic acid molecular structure lightbox
CAS RN: 1218790-73-8

1-(Methoxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-ylboronic acid

  • Product code: SSC-024662
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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 1218790-73-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1218790-73-8 / [1-(methoxymethyl)-3-(trifluoromethyl)pyrazol-4-yl]boronic acid

Standard CAS: 1218790-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218790-73-8
Multi CAS
No
Molecular Formula
C6H8BF3N2O3
Molecular Weight
223.950000
Exact Mass
224.058007
SMILES
B(C1=CN(N=C1C(F)(F)F)COC)(O)O
InChI
InChI=1S/C6H8BF3N2O3/c1-15-3-12-2-4(7(13)14)5(11-12)6(8,9)10/h2,13-14H,3H2,1H3
InChIKey
RBAPGEYGJQXEFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
44.06
TPSA
67.51

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.71
XLogP3
-0.81
Consensus LogP
-0.78
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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