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CAS 1207557-61-6 ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate molecular structure lightbox
CAS RN: 1207557-61-6

ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

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Batchno.20260613 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1207557-61-6
  • Purity/Analytical Methods: >99.0%
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1207557-61-6 / ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate | 5-(Ethoxycarbonyl)thiophene-3-boronic acid pinacol ester | MFCD12198151

Standard CAS: 1207557-61-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207557-61-6
Multi CAS
No
Molecular Formula
C13H19BO4S
Molecular Weight
282.200000
Exact Mass
282.109710
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CSC(=C2)C(=O)OCC
InChI
InChI=1S/C13H19BO4S/c1-6-16-11(15)10-7-9(8-19-10)14-17-12(2,3)13(4,5)18-14/h7-8H,6H2,1-5H3
InChIKey
DIZXCRFTIVBVBE-UHFFFAOYSA-N
Synonyms
ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate 5-(Ethoxycarbonyl)thiophene-3-boronic acid pinacol ester MFCD12198151 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-thiophene-2-carboxylic acid ethyl es SCHEMBL1854434

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
75.99
TPSA
44.76

LogP / Solubility

WLOGP
2.22
MLOGP
1.97
XLogP3
2.22
Consensus LogP
2.14
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.86

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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