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CAS 1444260-43-8 (4-Isopropoxy-3-(trifluoromethyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 1444260-43-8

(4-Isopropoxy-3-(trifluoromethyl)phenyl)boronic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250610 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINI905470
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1444260-43-8 / [4-propan-2-yloxy-3-(trifluoromethyl)phenyl]boronic acid

Standard CAS: 1444260-43-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1444260-43-8
Multi CAS
No
Molecular Formula
C10H12BF3O3
Molecular Weight
248.010000
Exact Mass
248.083159
SMILES
B(C1=CC(=C(C=C1)OC(C)C)C(F)(F)F)(O)O
InChI
InChI=1S/C10H12BF3O3/c1-6(2)17-9-4-3-7(11(15)16)5-8(9)10(12,13)14/h3-6,15-16H,1-2H3
InChIKey
BJUWYZGRAZSRQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.03
TPSA
49.69

LogP / Solubility

WLOGP
1.17
MLOGP
1.04
XLogP3
1.17
Consensus LogP
1.13
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-3.4

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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