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CAS 1072945-89-1 1-(4-Fluorophenyl)pyrazole-4-boronic acid molecular structure lightbox
CAS RN: 1072945-89-1

1-(4-Fluorophenyl)pyrazole-4-boronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260418 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1072945-89-1
  • Purity/Analytical Methods: >99.0%
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1072945-89-1 / [1-(4-fluorophenyl)pyrazol-4-yl]boronic acid

1-(4-FLUOROPHENYL)PYRAZOLE-4-BORONIC ACID | RefChem:425633 | 840-158-5

Standard CAS: 1072945-89-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072945-89-1
Multi CAS
No
Molecular Formula
C9H8BFN2O2
Molecular Weight
205.980000
Exact Mass
206.066286
SMILES
B(C1=CN(N=C1)C2=CC=C(C=C2)F)(O)O
InChI
InChI=1S/C9H8BFN2O2/c11-8-1-3-9(4-2-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H
InChIKey
RKNFXJIPDALCBH-UHFFFAOYSA-N
Synonyms
1-(4-FLUOROPHENYL)PYRAZOLE-4-BORONIC ACID RefChem:425633 840-158-5 (1-(4-Fluorophenyl)-1H-pyrazol-4-yl)boronic acid [1-(4-fluorophenyl)pyrazol-4-yl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
53.35
TPSA
58.28

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.27
XLogP3
-0.31
Consensus LogP
-0.3
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-4.2

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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