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CAS 1402240-90-7 1-(3-Fluorophenyl)-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 1402240-90-7

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

  • Product code: SSC-050755
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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: ＞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 1402240-90-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1402240-90-7 / 1-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Standard CAS: 1402240-90-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402240-90-7
Multi CAS
No
Molecular Formula
C15H18BFN2O2
Molecular Weight
288.130000
Exact Mass
288.144536
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3=CC(=CC=C3)F
InChI
InChI=1S/C15H18BFN2O2/c1-14(2)15(3,4)21-16(20-14)11-9-18-19(10-11)13-7-5-6-12(17)8-13/h5-10H,1-4H3
InChIKey
JJSYZUVKCDQDNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
79.24
TPSA
36.28

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.31
Consensus LogP
2.22
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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