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CAS 501374-30-7 4-trifluoromethylbenzeneboronic acid neopentyl glycol ester molecular structure lightbox
CAS RN: 501374-30-7

4-trifluoromethylbenzeneboronic acid neopentyl glycol ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250203 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS501374-30-7
  • Purity/Analytical Methods: >99.0%
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501374-30-7 / 5,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborinane

Standard CAS: 501374-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
501374-30-7
Multi CAS
No
Molecular Formula
BC12F3H14O2
Molecular Weight
258.050000
Exact Mass
258.103894
InChI
InChI=1S/C12H14BF3O2/c1-11(2)7-17-13(18-8-11)10-5-3-9(4-6-10)12(14,15)16/h3-6H,7-8H2,1-2H3
InChIKey
RHRLRPXJTDDILM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.52
TPSA
18.46

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.47
Consensus LogP
2.37
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.54

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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