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CAS 2241867-64-9 2-(5-bromothiophen-2-yl-3,4-d2)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 2241867-64-9

2-(5-bromothiophen-2-yl-3,4-d2)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260128 5mg Out of stock 5-7 business days Inquiry
  • Product code: LINB889631
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2241867-64-9 / 2-(5-bromo-3,4-dideuteriothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 2241867-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2241867-64-9
Multi CAS
No
Molecular Formula
C10H14BBrO2S
Molecular Weight
291.010000
Exact Mass
290.011650
SMILES
[2H]C1=C(SC(=C1[2H])Br)B2OC(C(O2)(C)C)(C)C
InChI
InChI=1S/C10H14BBrO2S/c1-9(2)10(3,4)14-11(13-9)7-5-6-8(12)15-7/h5-6H,1-4H3/i5D,6D
InChIKey
QRTVEZRHUSSDCW-KCZCTXNHSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
67.74
TPSA
18.46

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.81
Consensus LogP
2.7
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.49

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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