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CAS 2096331-78-9 2-(Methoxymethoxy)-5-trifluoromethylthiophenylboronic acid molecular structure lightbox
CAS RN: 2096331-78-9

2-(Methoxymethoxy)-5-trifluoromethylthiophenylboronic acid

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260416 100mg In stock Shanghai Inquiry
Batchno.20250629 1g In stock Tianjin, Chengdu Inquiry
Batchno.20251104 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250410 5g Out of stock Inquiry
  • Product code: starshine_CAS2096331-78-9
  • Purity/Analytical Methods: >99.0%
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2096331-78-9 / [2-(methoxymethoxy)-5-(trifluoromethylsulfanyl)phenyl]boronic acid

Standard CAS: 2096331-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096331-78-9
Multi CAS
No
Molecular Formula
C9H10BF3O4S
Molecular Weight
282.050000
Exact Mass
282.034495
SMILES
B(C1=C(C=CC(=C1)SC(F)(F)F)OCOC)(O)O
InChI
InChI=1S/C9H10BF3O4S/c1-16-5-17-8-3-2-6(18-9(11,12)13)4-7(8)10(14)15/h2-4,14-15H,5H2,1H3
InChIKey
UUYHJHRNKQGYOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
60.68
TPSA
58.92

LogP / Solubility

WLOGP
0.96
MLOGP
0.86
XLogP3
0.96
Consensus LogP
0.93
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-3.76

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
1.5

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