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CAS 2122282-85-1 5-(t-Butyldimethylsilyloxymethyl)thiophen-3-boronic acid molecular structure lightbox
CAS RN: 2122282-85-1

5-(t-Butyldimethylsilyloxymethyl)thiophen-3-boronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260408 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2122282-85-1
  • Purity/Analytical Methods: >99.0%
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2122282-85-1 / [5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiophen-3-yl]boronic acid

Standard CAS: 2122282-85-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2122282-85-1
Multi CAS
No
Molecular Formula
C11H21BO3SSi
Molecular Weight
272.250000
Exact Mass
272.107372
SMILES
B(C1=CSC(=C1)CO[Si](C)(C)C(C)(C)C)(O)O
InChI
InChI=1S/C11H21BO3SSi/c1-11(2,3)17(4,5)15-7-10-6-9(8-16-10)12(13)14/h6,8,13-14H,7H2,1-5H3
InChIKey
JANLOTPOEMISMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.13
TPSA
49.69

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
1.95
Consensus LogP
1.87
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-3

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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